element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_hR10_167_c_e Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.9060262', '2.7005411', '0.65105974', '0.94598855'] Parameter values for parameter set 1: ['5.150373', '2.7010883', '0.64620856', '0.55367123'] Parameter values for parameter set 2: ['4.9554583', '2.5440558', '0.33966521', '0.56645737'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.65105974] [0.69598855 0. 0.25 ]] spacegroup = 167 cell = [[4.906, 0, 0], [-2.453, 4.2487206309665, 0], [0, 0, 13.2489]] ========================================= Step Time Energy fmax BFGS: 0 16:11:29 -897.030312 4.345404 BFGS: 1 16:11:30 -899.341559 2.571113 BFGS: 2 16:11:30 -900.611449 1.390681 BFGS: 3 16:11:30 -900.937373 1.374543 BFGS: 4 16:11:31 -901.018090 1.329419 BFGS: 5 16:11:31 -901.142613 1.248150 BFGS: 6 16:11:31 -901.263418 1.163811 BFGS: 7 16:11:31 -901.381497 1.078061 BFGS: 8 16:11:31 -901.493808 0.991675 BFGS: 9 16:11:31 -901.600683 0.904998 BFGS: 10 16:11:31 -901.698502 0.818564 BFGS: 11 16:11:31 -901.787669 0.732561 BFGS: 12 16:11:31 -901.868509 0.647056 BFGS: 13 16:11:31 -901.938488 0.562282 BFGS: 14 16:11:31 -901.998868 0.478257 BFGS: 15 16:11:31 -902.049120 0.395196 BFGS: 16 16:11:31 -902.089050 0.313002 BFGS: 17 16:11:31 -902.119285 0.231818 BFGS: 18 16:11:31 -902.139154 0.151732 BFGS: 19 16:11:32 -902.149354 0.126878 BFGS: 20 16:11:32 -902.151282 0.144044 BFGS: 21 16:11:32 -902.151468 0.144412 BFGS: 22 16:11:32 -902.154819 0.133672 BFGS: 23 16:11:32 -902.158116 0.109087 BFGS: 24 16:11:33 -902.161839 0.071937 BFGS: 25 16:11:33 -902.164833 0.068237 BFGS: 26 16:11:33 -902.167754 0.050134 BFGS: 27 16:11:34 -902.169268 0.021036 BFGS: 28 16:11:34 -902.169625 0.009372 BFGS: 29 16:11:35 -902.169323 0.002124 BFGS: 30 16:11:35 -902.169317 0.000971 BFGS: 31 16:11:36 -902.169276 0.000459 BFGS: 32 16:11:36 -902.169326 0.000170 BFGS: 33 16:11:37 -902.169299 0.000031 BFGS: 34 16:11:37 -902.169329 0.000004 BFGS: 35 16:11:37 -902.169414 0.000002 BFGS: 36 16:11:38 -902.169355 0.000004 BFGS: 37 16:11:38 -902.169348 0.000004 BFGS: 38 16:11:38 -902.169296 0.000011 BFGS: 39 16:11:39 -902.169254 0.000004 BFGS: 40 16:11:39 -902.169330 0.000002 BFGS: 41 16:11:39 -902.169330 0.000002 BFGS: 42 16:11:39 -902.169354 0.000009 BFGS: 43 16:11:39 -902.169252 0.000004 BFGS: 44 16:11:39 -902.169282 0.000003 BFGS: 45 16:11:39 -902.169293 0.000002 BFGS: 46 16:11:40 -902.169347 0.000071 BFGS: 47 16:11:40 -902.169387 0.000017 BFGS: 48 16:11:41 -902.169306 0.000007 BFGS: 49 16:11:41 -902.169256 0.000007 BFGS: 50 16:11:41 -902.169330 0.000005 BFGS: 51 16:11:42 -902.169346 0.000006 BFGS: 52 16:11:42 -902.169300 0.000009 BFGS: 53 16:11:43 -902.169287 0.000004 BFGS: 54 16:11:43 -902.169382 0.000004 BFGS: 55 16:11:43 -902.169304 0.000003 BFGS: 56 16:11:44 -902.169281 0.000003 BFGS: 57 16:11:44 -902.169290 0.000003 BFGS: 58 16:11:45 -902.169322 0.000003 BFGS: 59 16:11:45 -902.169341 0.000003 BFGS: 60 16:11:45 -902.169326 0.000003 BFGS: 61 16:11:46 -902.169340 0.000003 BFGS: 62 16:11:46 -902.169316 0.000002 BFGS: 63 16:11:46 -902.169350 0.000003 BFGS: 64 16:11:47 -902.169322 0.000003 BFGS: 65 16:11:47 -902.169322 0.000003 BFGS: 66 16:11:48 -902.169321 0.000003 BFGS: 67 16:11:48 -902.169346 0.000003 BFGS: 68 16:11:48 -902.169333 0.000004 BFGS: 69 16:11:48 -902.169346 0.000003 BFGS: 70 16:11:49 -902.169318 0.000003 BFGS: 71 16:11:49 -902.169319 0.000003 BFGS: 72 16:11:49 -902.169319 0.000003 BFGS: 73 16:11:50 -902.169319 0.000003 BFGS: 74 16:11:50 -902.169319 0.000003 BFGS: 75 16:11:50 -902.169319 0.000003 BFGS: 76 16:11:51 -902.169317 0.000002 BFGS: 77 16:11:51 -902.169320 0.000003 BFGS: 78 16:11:51 -902.169319 0.000003 BFGS: 79 16:11:52 -902.169319 0.000003 BFGS: 80 16:11:52 -902.169320 0.000003 BFGS: 81 16:11:53 -902.169319 0.000003 BFGS: 82 16:11:53 -902.169320 0.000003 BFGS: 83 16:11:53 -902.169315 0.000002 BFGS: 84 16:11:54 -902.169321 0.000003 BFGS: 85 16:11:54 -902.169321 0.000003 BFGS: 86 16:11:55 -902.169316 0.000002 BFGS: 87 16:11:55 -902.169321 0.000003 BFGS: 88 16:11:55 -902.169316 0.000002 BFGS: 89 16:11:56 -902.169317 0.000002 BFGS: 90 16:11:56 -902.169321 0.000003 BFGS: 91 16:11:57 -902.169316 0.000002 BFGS: 92 16:11:57 -902.169316 0.000002 BFGS: 93 16:11:57 -902.169321 0.000003 BFGS: 94 16:11:58 -902.169316 0.000002 BFGS: 95 16:11:58 -902.169339 0.000002 BFGS: 96 16:11:59 -902.169313 0.000002 BFGS: 97 16:11:59 -902.169338 0.000002 BFGS: 98 16:12:00 -902.169314 0.000002 BFGS: 99 16:12:00 -902.169337 0.000002 BFGS: 100 16:12:00 -902.169314 0.000002 BFGS: 101 16:12:01 -902.169338 0.000002 BFGS: 102 16:12:02 -902.169313 0.000002 BFGS: 103 16:12:03 -902.169337 0.000002 BFGS: 104 16:12:03 -902.169313 0.000002 BFGS: 105 16:12:03 -902.169337 0.000002 BFGS: 106 16:12:04 -902.169312 0.000002 BFGS: 107 16:12:04 -902.169337 0.000002 BFGS: 108 16:12:05 -902.169335 0.000002 BFGS: 109 16:12:05 -902.169307 0.000002 BFGS: 110 16:12:06 -902.169338 0.000002 BFGS: 111 16:12:06 -902.169330 0.000001 BFGS: 112 16:12:06 -902.169330 0.000001 BFGS: 113 16:12:07 -902.169330 0.000001 BFGS: 114 16:12:07 -902.169330 0.000001 BFGS: 115 16:12:07 -902.169330 0.000001 BFGS: 116 16:12:08 -902.169330 0.000001 BFGS: 117 16:12:08 -902.169326 0.000001 BFGS: 118 16:12:08 -902.169331 0.000001 BFGS: 119 16:12:09 -902.169326 0.000001 BFGS: 120 16:12:09 -902.169331 0.000002 BFGS: 121 16:12:09 -902.169326 0.000001 BFGS: 122 16:12:10 -902.169331 0.000002 BFGS: 123 16:12:10 -902.169326 0.000001 BFGS: 124 16:12:10 -902.169326 0.000001 BFGS: 125 16:12:10 -902.169333 0.000002 BFGS: 126 16:12:10 -902.169326 0.000001 BFGS: 127 16:12:10 -902.169326 0.000001 BFGS: 128 16:12:10 -902.169328 0.000001 BFGS: 129 16:12:10 -902.169328 0.000001 BFGS: 130 16:12:10 -902.169328 0.000001 BFGS: 131 16:12:11 -902.169328 0.000001 BFGS: 132 16:12:11 -902.169327 0.000001 BFGS: 133 16:12:11 -902.169327 0.000001 BFGS: 134 16:12:11 -902.169318 0.000002 BFGS: 135 16:12:11 -902.169318 0.000002 BFGS: 136 16:12:12 -902.169337 0.000002 BFGS: 137 16:12:12 -902.169301 0.000002 BFGS: 138 16:12:12 -902.169311 0.000002 BFGS: 139 16:12:13 -902.169307 0.000002 BFGS: 140 16:12:13 -902.169333 0.000002 BFGS: 141 16:12:13 -902.169312 0.000002 BFGS: 142 16:12:13 -902.169316 0.000002 BFGS: 143 16:12:13 -902.169310 0.000001 BFGS: 144 16:12:14 -902.169311 0.000002 BFGS: 145 16:12:14 -902.169300 0.000002 BFGS: 146 16:12:14 -902.169298 0.000003 BFGS: 147 16:12:14 -902.169330 0.000003 BFGS: 148 16:12:14 -902.169304 0.000002 BFGS: 149 16:12:15 -902.169304 0.000002 BFGS: 150 16:12:15 -902.169308 0.000002 BFGS: 151 16:12:15 -902.169307 0.000002 BFGS: 152 16:12:16 -902.169305 0.000002 BFGS: 153 16:12:16 -902.169330 0.000003 BFGS: 154 16:12:17 -902.169303 0.000002 BFGS: 155 16:12:17 -902.169307 0.000002 BFGS: 156 16:12:17 -902.169309 0.000002 BFGS: 157 16:12:18 -902.169305 0.000002 BFGS: 158 16:12:18 -902.169341 0.000003 BFGS: 159 16:12:19 -902.169333 0.000003 BFGS: 160 16:12:19 -902.169324 0.000006 BFGS: 161 16:12:19 -902.169350 0.000003 BFGS: 162 16:12:20 -902.169305 0.000003 BFGS: 163 16:12:20 -902.169331 0.000003 BFGS: 164 16:12:20 -902.169372 0.000006 BFGS: 165 16:12:20 -902.169345 0.000003 BFGS: 166 16:12:20 -902.169326 0.000002 BFGS: 167 16:12:21 -902.169300 0.000003 BFGS: 168 16:12:21 -902.169325 0.000003 BFGS: 169 16:12:21 -902.169317 0.000003 BFGS: 170 16:12:21 -902.169322 0.000003 BFGS: 171 16:12:21 -902.169297 0.000003 BFGS: 172 16:12:22 -902.169328 0.000003 BFGS: 173 16:12:22 -902.169325 0.000003 BFGS: 174 16:12:22 -902.169322 0.000003 BFGS: 175 16:12:22 -902.169305 0.000002 BFGS: 176 16:12:22 -902.169325 0.000003 BFGS: 177 16:12:23 -902.169330 0.000003 BFGS: 178 16:12:23 -902.169300 0.000003 BFGS: 179 16:12:24 -902.169325 0.000003 BFGS: 180 16:12:24 -902.169321 0.000003 BFGS: 181 16:12:25 -902.169303 0.000003 BFGS: 182 16:12:25 -902.169326 0.000003 BFGS: 183 16:12:26 -902.169326 0.000003 BFGS: 184 16:12:26 -902.169328 0.000003 BFGS: 185 16:12:26 -902.169303 0.000003 BFGS: 186 16:12:27 -902.169331 0.000003 BFGS: 187 16:12:27 -902.169304 0.000003 BFGS: 188 16:12:27 -902.169331 0.000003 BFGS: 189 16:12:27 -902.169304 0.000003 BFGS: 190 16:12:28 -902.169332 0.000003 BFGS: 191 16:12:28 -902.169304 0.000003 BFGS: 192 16:12:28 -902.169332 0.000003 BFGS: 193 16:12:28 -902.169304 0.000003 BFGS: 194 16:12:29 -902.169325 0.000003 BFGS: 195 16:12:29 -902.169308 0.000002 BFGS: 196 16:12:29 -902.169339 0.000003 BFGS: 197 16:12:30 -902.169306 0.000002 BFGS: 198 16:12:30 -902.169307 0.000002 BFGS: 199 16:12:30 -902.169339 0.000003 BFGS: 200 16:12:30 -902.169307 0.000002 BFGS: 201 16:12:30 -902.169314 0.000002 BFGS: 202 16:12:30 -902.169323 0.000002 BFGS: 203 16:12:30 -902.169322 0.000002 BFGS: 204 16:12:30 -902.169312 0.000002 BFGS: 205 16:12:30 -902.169323 0.000002 BFGS: 206 16:12:31 -902.169315 0.000002 BFGS: 207 16:12:31 -902.169323 0.000002 BFGS: 208 16:12:32 -902.169322 0.000002 BFGS: 209 16:12:32 -902.169316 0.000002 BFGS: 210 16:12:32 -902.169316 0.000002 BFGS: 211 16:12:32 -902.169323 0.000002 BFGS: 212 16:12:32 -902.169316 0.000002 BFGS: 213 16:12:32 -902.169324 0.000002 BFGS: 214 16:12:33 -902.169314 0.000002 BFGS: 215 16:12:33 -902.169324 0.000002 BFGS: 216 16:12:33 -902.169314 0.000002 BFGS: 217 16:12:33 -902.169317 0.000002 BFGS: 218 16:12:33 -902.169323 0.000002 BFGS: 219 16:12:33 -902.169315 0.000002 BFGS: 220 16:12:33 -902.169316 0.000002 BFGS: 221 16:12:33 -902.169325 0.000002 BFGS: 222 16:12:33 -902.169315 0.000002 BFGS: 223 16:12:34 -902.169324 0.000002 BFGS: 224 16:12:34 -902.169315 0.000002 BFGS: 225 16:12:34 -902.169316 0.000002 BFGS: 226 16:12:34 -902.169322 0.000002 BFGS: 227 16:12:34 -902.169316 0.000002 BFGS: 228 16:12:34 -902.169322 0.000002 BFGS: 229 16:12:35 -902.169315 0.000002 BFGS: 230 16:12:35 -902.169323 0.000002 BFGS: 231 16:12:35 -902.169315 0.000002 BFGS: 232 16:12:35 -902.169322 0.000002 BFGS: 233 16:12:35 -902.169315 0.000002 BFGS: 234 16:12:35 -902.169322 0.000002 BFGS: 235 16:12:36 -902.169314 0.000002 BFGS: 236 16:12:36 -902.169322 0.000002 BFGS: 237 16:12:36 -902.169315 0.000002 BFGS: 238 16:12:36 -902.169322 0.000002 BFGS: 239 16:12:37 -902.169315 0.000002 BFGS: 240 16:12:37 -902.169322 0.000002 BFGS: 241 16:12:37 -902.169315 0.000002 BFGS: 242 16:12:37 -902.169323 0.000002 BFGS: 243 16:12:37 -902.169315 0.000002 BFGS: 244 16:12:37 -902.169323 0.000002 BFGS: 245 16:12:38 -902.169315 0.000002 BFGS: 246 16:12:38 -902.169323 0.000002 BFGS: 247 16:12:38 -902.169322 0.000002 BFGS: 248 16:12:38 -902.169315 0.000002 BFGS: 249 16:12:38 -902.169323 0.000002 BFGS: 250 16:12:38 -902.169315 0.000002 BFGS: 251 16:12:39 -902.169323 0.000002 BFGS: 252 16:12:39 -902.169315 0.000002 BFGS: 253 16:12:39 -902.169323 0.000002 BFGS: 254 16:12:39 -902.169315 0.000002 BFGS: 255 16:12:39 -902.169323 0.000002 BFGS: 256 16:12:40 -902.169316 0.000002 BFGS: 257 16:12:40 -902.169319 0.000002 BFGS: 258 16:12:40 -902.169319 0.000002 BFGS: 259 16:12:40 -902.169319 0.000002 BFGS: 260 16:12:40 -902.169319 0.000002 BFGS: 261 16:12:40 -902.169312 0.000002 BFGS: 262 16:12:40 -902.169330 0.000002 BFGS: 263 16:12:40 -902.169326 0.000002 BFGS: 264 16:12:40 -902.169312 0.000002 BFGS: 265 16:12:40 -902.169330 0.000002 BFGS: 266 16:12:40 -902.169326 0.000002 BFGS: 267 16:12:40 -902.169321 0.000002 BFGS: 268 16:12:40 -902.169326 0.000002 BFGS: 269 16:12:40 -902.169321 0.000002 BFGS: 270 16:12:41 -902.169326 0.000002 BFGS: 271 16:12:41 -902.169328 0.000002 BFGS: 272 16:12:41 -902.169310 0.000002 BFGS: 273 16:12:41 -902.169330 0.000002 BFGS: 274 16:12:41 -902.169326 0.000002 BFGS: 275 16:12:41 -902.169320 0.000002 BFGS: 276 16:12:41 -902.169330 0.000002 BFGS: 277 16:12:41 -902.169323 0.000002 BFGS: 278 16:12:41 -902.169320 0.000002 BFGS: 279 16:12:42 -902.169330 0.000002 BFGS: 280 16:12:42 -902.169324 0.000002 BFGS: 281 16:12:42 -902.169326 0.000002 BFGS: 282 16:12:42 -902.169333 0.000002 BFGS: 283 16:12:42 -902.169310 0.000002 BFGS: 284 16:12:42 -902.169330 0.000002 BFGS: 285 16:12:42 -902.169328 0.000002 BFGS: 286 16:12:42 -902.169334 0.000002 BFGS: 287 16:12:43 -902.169316 0.000002 BFGS: 288 16:12:43 -902.169333 0.000002 BFGS: 289 16:12:43 -902.169325 0.000002 BFGS: 290 16:12:43 -902.169333 0.000002 BFGS: 291 16:12:43 -902.169325 0.000002 BFGS: 292 16:12:43 -902.169333 0.000002 BFGS: 293 16:12:43 -902.169325 0.000002 BFGS: 294 16:12:43 -902.169333 0.000002 BFGS: 295 16:12:43 -902.169316 0.000002 BFGS: 296 16:12:44 -902.169346 0.000002 BFGS: 297 16:12:44 -902.169311 0.000002 BFGS: 298 16:12:44 -902.169324 0.000002 BFGS: 299 16:12:44 -902.169324 0.000002 BFGS: 300 16:12:44 -902.169324 0.000002 BFGS: 301 16:12:44 -902.169325 0.000002 BFGS: 302 16:12:44 -902.169328 0.000002 BFGS: 303 16:12:44 -902.169325 0.000002 BFGS: 304 16:12:44 -902.169328 0.000002 BFGS: 305 16:12:44 -902.169328 0.000002 BFGS: 306 16:12:44 -902.169325 0.000002 BFGS: 307 16:12:45 -902.169328 0.000002 BFGS: 308 16:12:45 -902.169328 0.000002 BFGS: 309 16:12:45 -902.169318 0.000002 BFGS: 310 16:12:45 -902.169321 0.000002 BFGS: 311 16:12:45 -902.169319 0.000002 BFGS: 312 16:12:45 -902.169337 0.000002 BFGS: 313 16:12:45 -902.169321 0.000002 BFGS: 314 16:12:45 -902.169332 0.000002 BFGS: 315 16:12:46 -902.169318 0.000002 BFGS: 316 16:12:46 -902.169337 0.000002 BFGS: 317 16:12:46 -902.169321 0.000002 BFGS: 318 16:12:46 -902.169336 0.000002 BFGS: 319 16:12:46 -902.169321 0.000002 BFGS: 320 16:12:46 -902.169316 0.000002 BFGS: 321 16:12:47 -902.169337 0.000002 BFGS: 322 16:12:47 -902.169322 0.000002 BFGS: 323 16:12:47 -902.169330 0.000002 BFGS: 324 16:12:47 -902.169318 0.000002 BFGS: 325 16:12:47 -902.169336 0.000002 BFGS: 326 16:12:47 -902.169318 0.000002 BFGS: 327 16:12:47 -902.169331 0.000002 BFGS: 328 16:12:47 -902.169348 0.000001 BFGS: 329 16:12:48 -902.169307 0.000002 BFGS: 330 16:12:48 -902.169329 0.000002 BFGS: 331 16:12:48 -902.169328 0.000002 BFGS: 332 16:12:48 -902.169328 0.000002 BFGS: 333 16:12:48 -902.169323 0.000001 BFGS: 334 16:12:48 -902.169328 0.000002 BFGS: 335 16:12:48 -902.169327 0.000002 BFGS: 336 16:12:48 -902.169323 0.000001 BFGS: 337 16:12:48 -902.169300 0.000002 BFGS: 338 16:12:49 -902.169294 0.000003 BFGS: 339 16:12:49 -902.169328 0.000002 BFGS: 340 16:12:49 -902.169293 0.000003 BFGS: 341 16:12:49 -902.169330 0.000002 BFGS: 342 16:12:49 -902.169317 0.000002 BFGS: 343 16:12:49 -902.169307 0.000002 BFGS: 344 16:12:49 -902.169318 0.000002 BFGS: 345 16:12:50 -902.169330 0.000003 BFGS: 346 16:12:50 -902.169317 0.000002 BFGS: 347 16:12:50 -902.169307 0.000002 BFGS: 348 16:12:50 -902.169318 0.000002 BFGS: 349 16:12:50 -902.169330 0.000002 BFGS: 350 16:12:50 -902.169294 0.000003 BFGS: 351 16:12:50 -902.169332 0.000002 BFGS: 352 16:12:50 -902.169317 0.000002 BFGS: 353 16:12:50 -902.169301 0.000002 BFGS: 354 16:12:50 -902.169320 0.000002 BFGS: 355 16:12:50 -902.169331 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-902.169343 0.000000 BFGS: 9912 16:28:42 -902.169343 0.000000 BFGS: 9913 16:28:42 -902.169343 0.000000 BFGS: 9914 16:28:42 -902.169343 0.000000 BFGS: 9915 16:28:42 -902.169331 0.000001 BFGS: 9916 16:28:42 -902.169342 0.000000 BFGS: 9917 16:28:42 -902.169343 0.000000 BFGS: 9918 16:28:42 -902.169343 0.000000 BFGS: 9919 16:28:42 -902.169378 0.000001 BFGS: 9920 16:28:42 -902.169307 0.000001 BFGS: 9921 16:28:42 -902.169378 0.000001 BFGS: 9922 16:28:42 -902.169341 0.000000 BFGS: 9923 16:28:42 -902.169343 0.000000 BFGS: 9924 16:28:42 -902.169343 0.000000 BFGS: 9925 16:28:42 -902.169343 0.000000 BFGS: 9926 16:28:42 -902.169366 0.000001 BFGS: 9927 16:28:43 -902.169307 0.000001 BFGS: 9928 16:28:43 -902.169343 0.000000 BFGS: 9929 16:28:43 -902.169378 0.000001 BFGS: 9930 16:28:43 -902.169341 0.000000 BFGS: 9931 16:28:43 -902.169343 0.000000 BFGS: 9932 16:28:43 -902.169343 0.000000 BFGS: 9933 16:28:43 -902.169343 0.000000 BFGS: 9934 16:28:43 -902.169343 0.000000 BFGS: 9935 16:28:44 -902.169331 0.000001 BFGS: 9936 16:28:44 -902.169342 0.000000 BFGS: 9937 16:28:44 -902.169343 0.000000 BFGS: 9938 16:28:44 -902.169343 0.000000 BFGS: 9939 16:28:44 -902.169378 0.000001 BFGS: 9940 16:28:44 -902.169307 0.000001 BFGS: 9941 16:28:44 -902.169378 0.000001 BFGS: 9942 16:28:44 -902.169341 0.000000 BFGS: 9943 16:28:44 -902.169343 0.000000 BFGS: 9944 16:28:44 -902.169343 0.000000 BFGS: 9945 16:28:45 -902.169343 0.000000 BFGS: 9946 16:28:45 -902.169331 0.000001 BFGS: 9947 16:28:45 -902.169342 0.000000 BFGS: 9948 16:28:45 -902.169343 0.000000 BFGS: 9949 16:28:45 -902.169343 0.000000 BFGS: 9950 16:28:46 -902.169378 0.000001 BFGS: 9951 16:28:46 -902.169307 0.000001 BFGS: 9952 16:28:46 -902.169378 0.000001 BFGS: 9953 16:28:46 -902.169341 0.000000 BFGS: 9954 16:28:46 -902.169343 0.000000 BFGS: 9955 16:28:46 -902.169343 0.000000 BFGS: 9956 16:28:47 -902.169343 0.000000 BFGS: 9957 16:28:47 -902.169366 0.000001 BFGS: 9958 16:28:47 -902.169307 0.000001 BFGS: 9959 16:28:47 -902.169343 0.000000 BFGS: 9960 16:28:47 -902.169378 0.000001 BFGS: 9961 16:28:47 -902.169341 0.000000 BFGS: 9962 16:28:47 -902.169343 0.000000 BFGS: 9963 16:28:47 -902.169343 0.000000 BFGS: 9964 16:28:48 -902.169343 0.000000 BFGS: 9965 16:28:48 -902.169343 0.000000 BFGS: 9966 16:28:48 -902.169331 0.000001 BFGS: 9967 16:28:48 -902.169342 0.000000 BFGS: 9968 16:28:48 -902.169343 0.000000 BFGS: 9969 16:28:48 -902.169343 0.000000 BFGS: 9970 16:28:48 -902.169378 0.000001 BFGS: 9971 16:28:48 -902.169307 0.000001 BFGS: 9972 16:28:48 -902.169378 0.000001 BFGS: 9973 16:28:48 -902.169341 0.000000 BFGS: 9974 16:28:48 -902.169343 0.000000 BFGS: 9975 16:28:49 -902.169343 0.000000 BFGS: 9976 16:28:49 -902.169343 0.000000 BFGS: 9977 16:28:49 -902.169366 0.000001 BFGS: 9978 16:28:49 -902.169307 0.000001 BFGS: 9979 16:28:49 -902.169343 0.000000 BFGS: 9980 16:28:49 -902.169378 0.000001 BFGS: 9981 16:28:49 -902.169341 0.000000 BFGS: 9982 16:28:49 -902.169343 0.000000 BFGS: 9983 16:28:49 -902.169343 0.000000 BFGS: 9984 16:28:49 -902.169343 0.000000 BFGS: 9985 16:28:49 -902.169343 0.000000 BFGS: 9986 16:28:49 -902.169331 0.000001 BFGS: 9987 16:28:49 -902.169342 0.000000 BFGS: 9988 16:28:49 -902.169343 0.000000 BFGS: 9989 16:28:49 -902.169343 0.000000 BFGS: 9990 16:28:50 -902.169378 0.000001 BFGS: 9991 16:28:50 -902.169307 0.000001 BFGS: 9992 16:28:50 -902.169378 0.000001 BFGS: 9993 16:28:50 -902.169341 0.000000 BFGS: 9994 16:28:50 -902.169343 0.000000 BFGS: 9995 16:28:50 -902.169343 0.000000 BFGS: 9996 16:28:50 -902.169343 0.000000 BFGS: 9997 16:28:50 -902.169331 0.000001 BFGS: 9998 16:28:50 -902.169342 0.000000 BFGS: 9999 16:28:50 -902.169343 0.000000 BFGS: 10000 16:28:50 -902.169343 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.655748428539442e-08 eV/Angstrom Maximum stress component: 6.852618139223929e-09 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', 'O', 'O'] basis = [[0.00000000e+00 1.00000000e+00 6.40733198e-01] [1.00000000e+00 1.00000000e+00 8.59266802e-01] [6.66666667e-01 3.33333333e-01 9.74066531e-01] [6.66666667e-01 3.33333333e-01 1.92600135e-01] [3.33333333e-01 6.66666667e-01 3.07399865e-01] [3.33333333e-01 6.66666667e-01 5.25933469e-01] [5.86195912e-18 6.80507453e-17 3.59266802e-01] [1.88614764e-17 0.00000000e+00 1.40733198e-01] [6.66666667e-01 3.33333333e-01 6.92600135e-01] [6.66666667e-01 3.33333333e-01 4.74066531e-01] [3.33333333e-01 6.66666667e-01 2.59334686e-02] [3.33333333e-01 6.66666667e-01 8.07399865e-01] [7.02042305e-01 0.00000000e+00 2.50000000e-01] [1.12569455e-13 7.02042305e-01 2.50000000e-01] [2.97957695e-01 2.97957695e-01 2.50000000e-01] [3.68708972e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.53756388e-02 5.83333333e-01] [9.64624361e-01 6.31291028e-01 5.83333333e-01] [3.53756388e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.68708972e-01 9.16666667e-01] [6.31291028e-01 9.64624361e-01 9.16666667e-01] [2.97957695e-01 1.00000000e+00 7.50000000e-01] [5.86966169e-14 2.97957695e-01 7.50000000e-01] [7.02042305e-01 7.02042305e-01 7.50000000e-01] [9.64624361e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.31291028e-01 8.33333333e-02] [3.68708972e-01 3.53756388e-02 8.33333333e-02] [6.31291028e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.64624361e-01 4.16666667e-01] [3.53756388e-02 3.68708972e-01 4.16666667e-01]] cellpar = Cell([[5.0634383943763766, 4.756444424864416e-17, -7.412210055199647e-17], [-2.531719197188189, 4.3850662800269165, -1.3969740713462352e-16], [2.521634351875679e-16, -1.0992073171835896e-16, 13.35922759225418]]) forces = [[-1.53720489e-23 6.65768354e-24 -2.54316649e-08] [ 1.16490461e-23 1.26876061e-23 2.54316649e-08] [ 1.38146343e-24 1.63303284e-23 -2.54316649e-08] [ 4.20304066e-24 6.23917623e-24 2.54316649e-08] [-1.50230174e-23 6.65768354e-24 -2.54316649e-08] [ 1.15327023e-23 1.28891196e-23 2.54316649e-08] [ 6.06454203e-24 -1.63303284e-23 2.54316649e-08] [-4.20304066e-24 -6.23917623e-24 -2.54316649e-08] [ 1.53720489e-23 -6.65768354e-24 2.54316649e-08] [-1.16490461e-23 -1.26876061e-23 -2.54316649e-08] [ 5.71551052e-24 -1.63303284e-23 2.54316649e-08] [-4.08669683e-24 -6.44068967e-24 -2.54316649e-08] [ 5.65574843e-08 3.75549924e-24 -7.94092185e-23] [-2.82787421e-08 4.89802182e-08 6.27089940e-22] [-2.82787421e-08 -4.89802182e-08 3.16713481e-22] [ 5.65574843e-08 6.97971418e-24 -2.36571801e-22] [-2.82787421e-08 4.89802182e-08 7.05671231e-22] [-2.82787421e-08 -4.89802182e-08 -3.11936848e-22] [ 5.65574843e-08 3.75549924e-24 -2.36571801e-22] [-2.82787421e-08 4.89802182e-08 2.34183484e-22] [-2.82787421e-08 -4.89802182e-08 -5.47680721e-22] [-5.65574843e-08 -5.31284297e-25 -7.77533637e-23] [ 2.82787421e-08 -4.89802182e-08 -7.70209020e-23] [ 2.82787421e-08 4.89802182e-08 3.11936848e-22] [-5.65574843e-08 -3.75549924e-24 7.94092185e-23] [ 2.82787421e-08 -4.89802182e-08 -4.69927358e-22] [ 2.82787421e-08 4.89802182e-08 3.11936848e-22] [-5.65574843e-08 -5.31284297e-25 7.94092185e-23] [ 2.82787421e-08 -4.89802182e-08 -7.05671231e-22] [ 2.82787421e-08 4.89802182e-08 2.33355557e-22]] stress = [ 6.85261814e-09 6.85261814e-09 -6.65325773e-09 2.14525787e-23 7.27801857e-24 -1.99734185e-25] energy per atom = -30.072311435701174 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.64620856] [0.69632877 0. 0.25 ]] spacegroup = 167 cell = [[5.1504, 0, 0], [-2.5752, 4.4603772396514, 0], [0, 0, 13.9116]] ========================================= Step Time Energy fmax BFGS: 0 16:28:55 -900.031791 1.654168 BFGS: 1 16:28:55 -900.615716 1.080659 BFGS: 2 16:28:56 -901.004912 1.238901 BFGS: 3 16:28:56 -901.063203 1.232458 BFGS: 4 16:28:56 -901.182770 1.193378 BFGS: 5 16:28:56 -901.298056 1.143238 BFGS: 6 16:28:56 -901.406913 1.086953 BFGS: 7 16:28:56 -901.510117 1.026742 BFGS: 8 16:28:56 -901.605048 0.963713 BFGS: 9 16:28:57 -901.693370 0.898783 BFGS: 10 16:28:57 -901.773215 0.832233 BFGS: 11 16:28:58 -901.845050 0.764382 BFGS: 12 16:28:58 -901.908372 0.695380 BFGS: 13 16:28:58 -901.963736 0.625413 BFGS: 14 16:28:58 -902.010857 0.554502 BFGS: 15 16:28:58 -902.049517 0.482769 BFGS: 16 16:28:58 -902.079376 0.410331 BFGS: 17 16:28:58 -902.101332 0.337405 BFGS: 18 16:28:58 -902.115777 0.264293 BFGS: 19 16:28:58 -902.122469 0.191743 BFGS: 20 16:28:59 -902.124563 0.157921 BFGS: 21 16:28:59 -902.126515 0.151890 BFGS: 22 16:28:59 -902.132695 0.159874 BFGS: 23 16:28:59 -902.140096 0.148718 BFGS: 24 16:28:59 -902.148618 0.119060 BFGS: 25 16:28:59 -902.158098 0.109310 BFGS: 26 16:28:59 -902.165472 0.076901 BFGS: 27 16:28:59 -902.167891 0.044842 BFGS: 28 16:28:59 -902.168886 0.022566 BFGS: 29 16:29:00 -902.169178 0.010230 BFGS: 30 16:29:00 -902.169351 0.004563 BFGS: 31 16:29:00 -902.169403 0.000981 BFGS: 32 16:29:00 -902.169404 0.000155 BFGS: 33 16:29:00 -902.169304 0.000031 BFGS: 34 16:29:01 -902.169296 0.000017 BFGS: 35 16:29:01 -902.169291 0.000009 BFGS: 36 16:29:01 -902.169377 0.000004 BFGS: 37 16:29:01 -902.169332 0.000006 BFGS: 38 16:29:01 -902.169283 0.000002 BFGS: 39 16:29:01 -902.169281 0.000003 BFGS: 40 16:29:01 -902.169308 0.000002 BFGS: 41 16:29:02 -902.169329 0.000622 BFGS: 42 16:29:02 -902.169360 0.000003 BFGS: 43 16:29:02 -902.169301 0.000004 BFGS: 44 16:29:02 -902.169347 0.000002 BFGS: 45 16:29:02 -902.169351 0.000002 BFGS: 46 16:29:02 -902.169304 0.000002 BFGS: 47 16:29:02 -902.169307 0.000001 BFGS: 48 16:29:02 -902.169312 0.000001 BFGS: 49 16:29:02 -902.169347 0.000002 BFGS: 50 16:29:02 -902.169359 0.000001 BFGS: 51 16:29:02 -902.169335 0.000002 BFGS: 52 16:29:02 -902.169343 0.000001 BFGS: 53 16:29:02 -902.169368 0.000002 BFGS: 54 16:29:02 -902.169299 0.000004 BFGS: 55 16:29:02 -902.169345 0.000001 BFGS: 56 16:29:02 -902.169353 0.000001 BFGS: 57 16:29:02 -902.169336 0.000001 BFGS: 58 16:29:03 -902.169369 0.000002 BFGS: 59 16:29:03 -902.169323 0.000003 BFGS: 60 16:29:03 -902.169344 0.000000 BFGS: 61 16:29:03 -902.169346 0.000000 BFGS: 62 16:29:03 -902.169358 0.000001 BFGS: 63 16:29:03 -902.169346 0.000000 BFGS: 64 16:29:03 -902.169346 0.000000 BFGS: 65 16:29:03 -902.169347 0.000000 BFGS: 66 16:29:03 -902.169347 0.000000 BFGS: 67 16:29:03 -902.169347 0.000000 BFGS: 68 16:29:03 -902.169347 0.000000 BFGS: 69 16:29:03 -902.169347 0.000000 BFGS: 70 16:29:03 -902.169347 0.000000 BFGS: 71 16:29:03 -902.169347 0.000000 BFGS: 72 16:29:03 -902.169347 0.000000 BFGS: 73 16:29:03 -902.169347 0.000000 BFGS: 74 16:29:03 -902.169345 0.000000 BFGS: 75 16:29:03 -902.169347 0.000000 BFGS: 76 16:29:03 -902.169347 0.000000 BFGS: 77 16:29:03 -902.169347 0.000000 BFGS: 78 16:29:03 -902.169347 0.000000 BFGS: 79 16:29:03 -902.169347 0.000000 BFGS: 80 16:29:04 -902.169347 0.000000 BFGS: 81 16:29:04 -902.169347 0.000000 BFGS: 82 16:29:04 -902.169347 0.000000 BFGS: 83 16:29:04 -902.169347 0.000000 BFGS: 84 16:29:04 -902.169347 0.000000 BFGS: 85 16:29:04 -902.169347 0.000000 BFGS: 86 16:29:04 -902.169347 0.000000 BFGS: 87 16:29:04 -902.169347 0.000000 BFGS: 88 16:29:04 -902.169347 0.000000 BFGS: 89 16:29:04 -902.169347 0.000000 BFGS: 90 16:29:04 -902.169347 0.000000 BFGS: 91 16:29:04 -902.169347 0.000000 BFGS: 92 16:29:04 -902.169347 0.000000 BFGS: 93 16:29:04 -902.169347 0.000000 BFGS: 94 16:29:04 -902.169347 0.000000 BFGS: 95 16:29:04 -902.169347 0.000000 BFGS: 96 16:29:04 -902.169347 0.000000 BFGS: 97 16:29:04 -902.169347 0.000000 BFGS: 98 16:29:04 -902.169347 0.000000 BFGS: 99 16:29:04 -902.169347 0.000000 BFGS: 100 16:29:04 -902.169347 0.000000 BFGS: 101 16:29:05 -902.169347 0.000000 BFGS: 102 16:29:05 -902.169346 0.000000 BFGS: 103 16:29:05 -902.169346 0.000000 BFGS: 104 16:29:05 -902.169346 0.000000 BFGS: 105 16:29:05 -902.169346 0.000000 BFGS: 106 16:29:05 -902.169346 0.000000 BFGS: 107 16:29:05 -902.169346 0.000000 BFGS: 108 16:29:05 -902.169346 0.000000 BFGS: 109 16:29:05 -902.169346 0.000000 BFGS: 110 16:29:05 -902.169346 0.000000 BFGS: 111 16:29:05 -902.169346 0.000000 BFGS: 112 16:29:05 -902.169346 0.000000 BFGS: 113 16:29:05 -902.169346 0.000000 BFGS: 114 16:29:06 -902.169346 0.000000 BFGS: 115 16:29:06 -902.169346 0.000000 BFGS: 116 16:29:06 -902.169346 0.000000 BFGS: 117 16:29:06 -902.169346 0.000000 BFGS: 118 16:29:06 -902.169346 0.000000 BFGS: 119 16:29:06 -902.169347 0.000000 BFGS: 120 16:29:07 -902.169347 0.000000 BFGS: 121 16:29:07 -902.169346 0.000000 BFGS: 122 16:29:07 -902.169346 0.000000 BFGS: 123 16:29:07 -902.169347 0.000000 BFGS: 124 16:29:07 -902.169347 0.000000 BFGS: 125 16:29:07 -902.169347 0.000000 BFGS: 126 16:29:07 -902.169347 0.000000 BFGS: 127 16:29:07 -902.169347 0.000000 BFGS: 128 16:29:07 -902.169347 0.000000 BFGS: 129 16:29:08 -902.169347 0.000000 BFGS: 130 16:29:08 -902.169347 0.000000 BFGS: 131 16:29:08 -902.169346 0.000000 BFGS: 132 16:29:08 -902.169351 0.000000 BFGS: 133 16:29:08 -902.169346 0.000000 BFGS: 134 16:29:08 -902.169347 0.000000 BFGS: 135 16:29:08 -902.169347 0.000000 BFGS: 136 16:29:08 -902.169346 0.000000 BFGS: 137 16:29:08 -902.169351 0.000000 BFGS: 138 16:29:08 -902.169346 0.000000 BFGS: 139 16:29:08 -902.169347 0.000000 BFGS: 140 16:29:08 -902.169346 0.000000 BFGS: 141 16:29:08 -902.169346 0.000000 BFGS: 142 16:29:08 -902.169351 0.000000 BFGS: 143 16:29:09 -902.169346 0.000000 BFGS: 144 16:29:09 -902.169346 0.000000 BFGS: 145 16:29:09 -902.169346 0.000000 BFGS: 146 16:29:09 -902.169351 0.000000 BFGS: 147 16:29:09 -902.169346 0.000000 BFGS: 148 16:29:09 -902.169346 0.000000 BFGS: 149 16:29:09 -902.169345 0.000000 BFGS: 150 16:29:09 -902.169355 0.000001 BFGS: 151 16:29:09 -902.169345 0.000000 BFGS: 152 16:29:09 -902.169358 0.000001 BFGS: 153 16:29:09 -902.169348 0.000000 BFGS: 154 16:29:09 -902.169347 0.000000 BFGS: 155 16:29:10 -902.169345 0.000000 BFGS: 156 16:29:10 -902.169346 0.000000 BFGS: 157 16:29:10 -902.169345 0.000000 BFGS: 158 16:29:10 -902.169351 0.000000 BFGS: 159 16:29:10 -902.169345 0.000000 BFGS: 160 16:29:10 -902.169345 0.000000 BFGS: 161 16:29:10 -902.169345 0.000000 BFGS: 162 16:29:10 -902.169346 0.000000 BFGS: 163 16:29:10 -902.169347 0.000000 BFGS: 164 16:29:10 -902.169346 0.000000 BFGS: 165 16:29:10 -902.169342 0.000000 BFGS: 166 16:29:10 -902.169351 0.000000 BFGS: 167 16:29:11 -902.169345 0.000000 BFGS: 168 16:29:11 -902.169345 0.000000 BFGS: 169 16:29:11 -902.169345 0.000000 BFGS: 170 16:29:11 -902.169346 0.000000 BFGS: 171 16:29:11 -902.169362 0.000001 BFGS: 172 16:29:11 -902.169346 0.000000 BFGS: 173 16:29:11 -902.169352 0.000000 BFGS: 174 16:29:11 -902.169345 0.000000 BFGS: 175 16:29:11 -902.169345 0.000000 BFGS: 176 16:29:11 -902.169347 0.000000 BFGS: 177 16:29:11 -902.169345 0.000000 BFGS: 178 16:29:12 -902.169347 0.000000 BFGS: 179 16:29:12 -902.169343 0.000000 BFGS: 180 16:29:12 -902.169352 0.000000 BFGS: 181 16:29:12 -902.169345 0.000000 BFGS: 182 16:29:12 -902.169345 0.000000 BFGS: 183 16:29:12 -902.169345 0.000000 BFGS: 184 16:29:12 -902.169347 0.000000 BFGS: 185 16:29:12 -902.169343 0.000000 BFGS: 186 16:29:12 -902.169352 0.000000 BFGS: 187 16:29:12 -902.169345 0.000000 BFGS: 188 16:29:12 -902.169345 0.000000 BFGS: 189 16:29:12 -902.169347 0.000000 BFGS: 190 16:29:12 -902.169343 0.000000 BFGS: 191 16:29:12 -902.169346 0.000000 BFGS: 192 16:29:13 -902.169351 0.000000 BFGS: 193 16:29:13 -902.169345 0.000000 BFGS: 194 16:29:13 -902.169343 0.000000 BFGS: 195 16:29:13 -902.169346 0.000000 BFGS: 196 16:29:13 -902.169351 0.000000 BFGS: 197 16:29:13 -902.169343 0.000000 BFGS: 198 16:29:14 -902.169347 0.000000 BFGS: 199 16:29:14 -902.169343 0.000000 BFGS: 200 16:29:14 -902.169346 0.000000 BFGS: 201 16:29:14 -902.169351 0.000000 BFGS: 202 16:29:14 -902.169343 0.000000 BFGS: 203 16:29:14 -902.169347 0.000000 BFGS: 204 16:29:14 -902.169343 0.000000 BFGS: 205 16:29:14 -902.169346 0.000000 BFGS: 206 16:29:14 -902.169351 0.000000 BFGS: 207 16:29:14 -902.169343 0.000000 BFGS: 208 16:29:14 -902.169346 0.000000 BFGS: 209 16:29:15 -902.169346 0.000000 BFGS: 210 16:29:15 -902.169351 0.000000 BFGS: 211 16:29:15 -902.169343 0.000000 BFGS: 212 16:29:15 -902.169347 0.000000 BFGS: 213 16:29:15 -902.169343 0.000000 BFGS: 214 16:29:15 -902.169346 0.000000 BFGS: 215 16:29:15 -902.169351 0.000000 BFGS: 216 16:29:15 -902.169343 0.000000 BFGS: 217 16:29:15 -902.169347 0.000000 BFGS: 218 16:29:15 -902.169343 0.000000 BFGS: 219 16:29:15 -902.169346 0.000000 BFGS: 220 16:29:15 -902.169351 0.000000 BFGS: 221 16:29:15 -902.169341 0.000000 BFGS: 222 16:29:15 -902.169348 0.000000 BFGS: 223 16:29:16 -902.169345 0.000000 BFGS: 224 16:29:16 -902.169350 0.000000 BFGS: 225 16:29:16 -902.169341 0.000000 BFGS: 226 16:29:16 -902.169345 0.000000 BFGS: 227 16:29:16 -902.169350 0.000000 BFGS: 228 16:29:16 -902.169341 0.000000 BFGS: 229 16:29:16 -902.169345 0.000000 BFGS: 230 16:29:16 -902.169350 0.000000 BFGS: 231 16:29:16 -902.169341 0.000000 BFGS: 232 16:29:16 -902.169345 0.000000 BFGS: 233 16:29:16 -902.169350 0.000000 BFGS: 234 16:29:16 -902.169341 0.000000 BFGS: 235 16:29:16 -902.169345 0.000000 BFGS: 236 16:29:16 -902.169350 0.000000 BFGS: 237 16:29:17 -902.169341 0.000000 BFGS: 238 16:29:17 -902.169345 0.000000 BFGS: 239 16:29:17 -902.169350 0.000000 BFGS: 240 16:29:17 -902.169341 0.000000 BFGS: 241 16:29:17 -902.169345 0.000000 BFGS: 242 16:29:17 -902.169350 0.000000 BFGS: 243 16:29:17 -902.169341 0.000000 BFGS: 244 16:29:17 -902.169345 0.000000 BFGS: 245 16:29:17 -902.169350 0.000000 BFGS: 246 16:29:17 -902.169343 0.000000 BFGS: 247 16:29:17 -902.169342 0.000000 BFGS: 248 16:29:17 -902.169345 0.000000 BFGS: 249 16:29:18 -902.169350 0.000000 BFGS: 250 16:29:18 -902.169342 0.000000 BFGS: 251 16:29:18 -902.169345 0.000000 BFGS: 252 16:29:18 -902.169350 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-902.169345 0.000000 BFGS: 9836 16:46:58 -902.169350 0.000000 BFGS: 9837 16:46:58 -902.169343 0.000000 BFGS: 9838 16:46:58 -902.169344 0.000000 BFGS: 9839 16:46:58 -902.169342 0.000000 BFGS: 9840 16:46:58 -902.169350 0.000000 BFGS: 9841 16:46:58 -902.169342 0.000000 BFGS: 9842 16:46:58 -902.169345 0.000000 BFGS: 9843 16:46:58 -902.169350 0.000000 BFGS: 9844 16:46:58 -902.169342 0.000000 BFGS: 9845 16:46:59 -902.169344 0.000000 BFGS: 9846 16:46:59 -902.169348 0.000000 BFGS: 9847 16:46:59 -902.169338 0.000000 BFGS: 9848 16:46:59 -902.169349 0.000000 BFGS: 9849 16:46:59 -902.169343 0.000000 BFGS: 9850 16:46:59 -902.169342 0.000000 BFGS: 9851 16:46:59 -902.169345 0.000000 BFGS: 9852 16:46:59 -902.169358 0.000001 BFGS: 9853 16:46:59 -902.169335 0.000001 BFGS: 9854 16:46:59 -902.169343 0.000000 BFGS: 9855 16:46:59 -902.169353 0.000000 BFGS: 9856 16:46:59 -902.169341 0.000000 BFGS: 9857 16:46:59 -902.169345 0.000000 BFGS: 9858 16:46:59 -902.169348 0.000000 BFGS: 9859 16:47:00 -902.169338 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9884 16:47:02 -902.169335 0.000001 BFGS: 9885 16:47:02 -902.169343 0.000000 BFGS: 9886 16:47:02 -902.169356 0.000001 BFGS: 9887 16:47:02 -902.169341 0.000000 BFGS: 9888 16:47:03 -902.169345 0.000000 BFGS: 9889 16:47:03 -902.169342 0.000000 BFGS: 9890 16:47:03 -902.169350 0.000000 BFGS: 9891 16:47:03 -902.169344 0.000000 BFGS: 9892 16:47:03 -902.169342 0.000000 BFGS: 9893 16:47:04 -902.169350 0.000000 BFGS: 9894 16:47:04 -902.169342 0.000000 BFGS: 9895 16:47:04 -902.169345 0.000000 BFGS: 9896 16:47:04 -902.169350 0.000000 BFGS: 9897 16:47:04 -902.169342 0.000000 BFGS: 9898 16:47:05 -902.169344 0.000000 BFGS: 9899 16:47:05 -902.169348 0.000000 BFGS: 9900 16:47:05 -902.169338 0.000000 BFGS: 9901 16:47:05 -902.169354 0.000001 BFGS: 9902 16:47:05 -902.169341 0.000000 BFGS: 9903 16:47:06 -902.169345 0.000000 BFGS: 9904 16:47:06 -902.169342 0.000000 BFGS: 9905 16:47:06 -902.169355 0.000001 BFGS: 9906 16:47:06 -902.169335 0.000001 BFGS: 9907 16:47:06 -902.169343 0.000000 BFGS: 9908 16:47:07 -902.169356 0.000001 BFGS: 9909 16:47:07 -902.169341 0.000000 BFGS: 9910 16:47:07 -902.169345 0.000000 BFGS: 9911 16:47:07 -902.169342 0.000000 BFGS: 9912 16:47:07 -902.169355 0.000001 BFGS: 9913 16:47:07 -902.169335 0.000001 BFGS: 9914 16:47:07 -902.169343 0.000000 BFGS: 9915 16:47:07 -902.169356 0.000001 BFGS: 9916 16:47:07 -902.169341 0.000000 BFGS: 9917 16:47:07 -902.169345 0.000000 BFGS: 9918 16:47:07 -902.169342 0.000000 BFGS: 9919 16:47:07 -902.169350 0.000000 BFGS: 9920 16:47:08 -902.169344 0.000000 BFGS: 9921 16:47:08 -902.169342 0.000000 BFGS: 9922 16:47:08 -902.169350 0.000000 BFGS: 9923 16:47:08 -902.169342 0.000000 BFGS: 9924 16:47:08 -902.169345 0.000000 BFGS: 9925 16:47:08 -902.169350 0.000000 BFGS: 9926 16:47:08 -902.169342 0.000000 BFGS: 9927 16:47:08 -902.169344 0.000000 BFGS: 9928 16:47:08 -902.169348 0.000000 BFGS: 9929 16:47:08 -902.169338 0.000000 BFGS: 9930 16:47:09 -902.169354 0.000001 BFGS: 9931 16:47:09 -902.169341 0.000000 BFGS: 9932 16:47:09 -902.169345 0.000000 BFGS: 9933 16:47:09 -902.169342 0.000000 BFGS: 9934 16:47:09 -902.169355 0.000001 BFGS: 9935 16:47:10 -902.169335 0.000001 BFGS: 9936 16:47:10 -902.169343 0.000000 BFGS: 9937 16:47:10 -902.169356 0.000001 BFGS: 9938 16:47:10 -902.169341 0.000000 BFGS: 9939 16:47:10 -902.169345 0.000000 BFGS: 9940 16:47:10 -902.169342 0.000000 BFGS: 9941 16:47:10 -902.169355 0.000001 BFGS: 9942 16:47:10 -902.169335 0.000001 BFGS: 9943 16:47:10 -902.169343 0.000000 BFGS: 9944 16:47:11 -902.169356 0.000001 BFGS: 9945 16:47:11 -902.169341 0.000000 BFGS: 9946 16:47:11 -902.169345 0.000000 BFGS: 9947 16:47:11 -902.169342 0.000000 BFGS: 9948 16:47:11 -902.169355 0.000001 BFGS: 9949 16:47:11 -902.169335 0.000001 BFGS: 9950 16:47:11 -902.169343 0.000000 BFGS: 9951 16:47:11 -902.169356 0.000001 BFGS: 9952 16:47:11 -902.169341 0.000000 BFGS: 9953 16:47:11 -902.169345 0.000000 BFGS: 9954 16:47:11 -902.169342 0.000000 BFGS: 9955 16:47:11 -902.169353 0.000000 BFGS: 9956 16:47:11 -902.169339 0.000000 BFGS: 9957 16:47:11 -902.169343 0.000000 BFGS: 9958 16:47:11 -902.169344 0.000000 BFGS: 9959 16:47:11 -902.169353 0.000000 BFGS: 9960 16:47:11 -902.169343 0.000000 BFGS: 9961 16:47:11 -902.169342 0.000000 BFGS: 9962 16:47:11 -902.169350 0.000000 BFGS: 9963 16:47:11 -902.169337 0.000000 BFGS: 9964 16:47:11 -902.169343 0.000000 BFGS: 9965 16:47:11 -902.169349 0.000000 BFGS: 9966 16:47:12 -902.169346 0.000000 BFGS: 9967 16:47:12 -902.169342 0.000000 BFGS: 9968 16:47:12 -902.169345 0.000000 BFGS: 9969 16:47:12 -902.169350 0.000000 BFGS: 9970 16:47:12 -902.169343 0.000000 BFGS: 9971 16:47:12 -902.169342 0.000000 BFGS: 9972 16:47:12 -902.169350 0.000000 BFGS: 9973 16:47:13 -902.169343 0.000000 BFGS: 9974 16:47:13 -902.169344 0.000000 BFGS: 9975 16:47:13 -902.169342 0.000000 BFGS: 9976 16:47:13 -902.169350 0.000000 BFGS: 9977 16:47:13 -902.169342 0.000000 BFGS: 9978 16:47:14 -902.169345 0.000000 BFGS: 9979 16:47:14 -902.169350 0.000000 BFGS: 9980 16:47:14 -902.169343 0.000000 BFGS: 9981 16:47:14 -902.169336 0.000000 BFGS: 9982 16:47:15 -902.169354 0.000001 BFGS: 9983 16:47:15 -902.169343 0.000000 BFGS: 9984 16:47:15 -902.169342 0.000000 BFGS: 9985 16:47:15 -902.169345 0.000000 BFGS: 9986 16:47:15 -902.169350 0.000000 BFGS: 9987 16:47:15 -902.169343 0.000000 BFGS: 9988 16:47:15 -902.169344 0.000000 BFGS: 9989 16:47:16 -902.169342 0.000000 BFGS: 9990 16:47:16 -902.169350 0.000000 BFGS: 9991 16:47:16 -902.169342 0.000000 BFGS: 9992 16:47:16 -902.169345 0.000000 BFGS: 9993 16:47:16 -902.169350 0.000000 BFGS: 9994 16:47:16 -902.169342 0.000000 BFGS: 9995 16:47:16 -902.169344 0.000000 BFGS: 9996 16:47:16 -902.169348 0.000000 BFGS: 9997 16:47:16 -902.169338 0.000000 BFGS: 9998 16:47:16 -902.169349 0.000000 BFGS: 9999 16:47:17 -902.169343 0.000000 BFGS: 10000 16:47:17 -902.169342 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.4602238054190683e-07 eV/Angstrom Maximum stress component: 2.9460670234690177e-08 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', 'O', 'O'] basis = [[3.06043862e-31 3.84726272e-31 6.40733193e-01] [3.32262185e-31 4.12976350e-31 8.59266807e-01] [6.66666667e-01 3.33333333e-01 9.74066527e-01] [6.66666667e-01 3.33333333e-01 1.92600140e-01] [3.33333333e-01 6.66666667e-01 3.07399860e-01] [3.33333333e-01 6.66666667e-01 5.25933473e-01] [0.00000000e+00 9.95631504e-17 3.59266807e-01] [0.00000000e+00 2.35218691e-31 1.40733193e-01] [6.66666667e-01 3.33333333e-01 6.92600140e-01] [6.66666667e-01 3.33333333e-01 4.74066527e-01] [3.33333333e-01 6.66666667e-01 2.59334735e-02] [3.33333333e-01 6.66666667e-01 8.07399860e-01] [7.02042302e-01 3.47521947e-31 2.50000000e-01] [1.00000000e+00 7.02042302e-01 2.50000000e-01] [2.97957698e-01 2.97957698e-01 2.50000000e-01] [3.68708968e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.53756350e-02 5.83333333e-01] [9.64624365e-01 6.31291032e-01 5.83333333e-01] [3.53756350e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.68708968e-01 9.16666667e-01] [6.31291032e-01 9.64624365e-01 9.16666667e-01] [2.97957698e-01 5.76616447e-31 7.50000000e-01] [1.00000000e+00 2.97957698e-01 7.50000000e-01] [7.02042302e-01 7.02042302e-01 7.50000000e-01] [9.64624365e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.31291032e-01 8.33333333e-02] [3.68708968e-01 3.53756350e-02 8.33333333e-02] [6.31291032e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.64624365e-01 4.16666667e-01] [3.53756350e-02 3.68708968e-01 4.16666667e-01]] cellpar = Cell([[5.063438647179164, -5.198381407056043e-18, 2.185332602545028e-31], [-2.531719323589582, 4.385066498961066, 4.2858447536096475e-31], [5.621755843084671e-31, 6.426694294908658e-32, 13.359226272757422]]) forces = [[ 3.72300292e-24 -1.28968604e-23 -2.46022381e-07] [-7.44600583e-24 6.44843021e-24 2.46022381e-07] [ 5.58450438e-24 -9.67264531e-24 -2.46022381e-07] [-9.30750729e-24 -9.67264531e-24 2.46022381e-07] [ 4.30472212e-24 -1.26953470e-23 -2.46022381e-07] [-6.98063047e-24 6.04540332e-24 2.46022381e-07] [-5.58450438e-24 9.67264531e-24 2.46022381e-07] [ 1.67535131e-23 -3.22421510e-24 -2.46022381e-07] [-3.72300292e-24 1.28968604e-23 2.46022381e-07] [ 7.44600583e-24 -6.44843021e-24 -2.46022381e-07] [-5.23547285e-24 9.47113187e-24 2.46022381e-07] [ 1.69862008e-23 -3.22421510e-24 -2.46022381e-07] [ 8.28276471e-08 4.75128762e-24 -7.85812834e-23] [-4.14138235e-08 7.17308465e-08 3.92906417e-22] [-4.14138235e-08 -7.17308465e-08 2.35743850e-22] [ 8.28276471e-08 -3.30925014e-24 3.57476352e-39] [-4.14138235e-08 7.17308465e-08 -3.14325133e-22] [-4.14138235e-08 -7.17308465e-08 3.92906417e-22] [ 8.28276471e-08 2.33312629e-24 3.14325133e-22] [-4.14138235e-08 7.17308465e-08 7.85812834e-23] [-4.14138235e-08 -7.17308465e-08 3.14325133e-22] [-8.28276471e-08 3.30925014e-24 -3.14325133e-22] [ 4.14138235e-08 -7.17308465e-08 3.14325133e-22] [ 4.14138235e-08 7.17308465e-08 -3.92906417e-22] [-8.28276471e-08 8.14557280e-24 -3.92906417e-22] [ 4.14138235e-08 -7.17308465e-08 7.07231550e-22] [ 4.14138235e-08 7.17308465e-08 3.92906417e-22] [-8.28276471e-08 2.50319637e-24 -3.14325133e-22] [ 4.14138235e-08 -7.17308465e-08 5.50068983e-22] [ 4.14138235e-08 7.17308465e-08 -1.57162567e-22]] stress = [-4.36132103e-09 -4.36132103e-09 -2.94606702e-08 -7.66073217e-31 7.13098638e-38 2.76348101e-25] energy per atom = -30.07231140885789 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'O'] representative atom coordinates = [[0. 0. 0.83966521] [0.68354263 0. 0.25 ]] spacegroup = 167 cell = [[4.9555, 0, 0], [-2.47775, 4.2915888884538, 0], [0, 0, 12.607]] ========================================= Step Time Energy fmax BFGS: 0 16:47:21 -879.903621 11.544903 BFGS: 1 16:47:21 -886.539776 8.960356 BFGS: 2 16:47:21 -891.919220 6.632841 BFGS: 3 16:47:21 -895.986364 4.506705 BFGS: 4 16:47:21 -898.707124 2.541259 BFGS: 5 16:47:21 -899.896322 1.914428 BFGS: 6 16:47:21 -900.304407 1.624089 BFGS: 7 16:47:21 -900.463872 1.433266 BFGS: 8 16:47:22 -900.589026 1.301566 BFGS: 9 16:47:22 -900.715504 1.198471 BFGS: 10 16:47:22 -900.843561 1.111743 BFGS: 11 16:47:22 -900.971982 1.035582 BFGS: 12 16:47:22 -901.098704 0.966896 BFGS: 13 16:47:22 -901.220777 0.903674 BFGS: 14 16:47:22 -901.337453 0.844681 BFGS: 15 16:47:22 -901.446560 0.788795 BFGS: 16 16:47:22 -901.547202 0.735505 BFGS: 17 16:47:22 -901.639361 0.684337 BFGS: 18 16:47:22 -901.721951 0.634936 BFGS: 19 16:47:23 -901.795957 0.587010 BFGS: 20 16:47:23 -901.859837 0.540428 BFGS: 21 16:47:23 -901.913980 0.495108 BFGS: 22 16:47:23 -901.959257 0.450907 BFGS: 23 16:47:23 -901.995813 0.407842 BFGS: 24 16:47:23 -902.023193 0.365802 BFGS: 25 16:47:23 -902.043265 0.324953 BFGS: 26 16:47:24 -902.055798 0.285542 BFGS: 27 16:47:24 -902.063397 0.247731 BFGS: 28 16:47:24 -902.066757 0.223422 BFGS: 29 16:47:24 -902.073346 0.232295 BFGS: 30 16:47:24 -902.082052 0.238874 BFGS: 31 16:47:24 -902.093138 0.231814 BFGS: 32 16:47:24 -902.107404 0.213400 BFGS: 33 16:47:24 -902.121672 0.185343 BFGS: 34 16:47:24 -902.135553 0.153504 BFGS: 35 16:47:24 -902.148591 0.138487 BFGS: 36 16:47:24 -902.158909 0.112087 BFGS: 37 16:47:24 -902.166687 0.071768 BFGS: 38 16:47:24 -902.168708 0.033245 BFGS: 39 16:47:24 -902.169818 0.018180 BFGS: 40 16:47:25 -902.169397 0.007133 BFGS: 41 16:47:25 -902.169200 0.002039 BFGS: 42 16:47:25 -902.169267 0.001001 BFGS: 43 16:47:25 -902.169316 0.000322 BFGS: 44 16:47:25 -902.169367 0.000092 BFGS: 45 16:47:25 -902.169303 0.000032 BFGS: 46 16:47:25 -902.169328 0.000010 BFGS: 47 16:47:25 -902.169342 0.000003 BFGS: 48 16:47:25 -902.169284 0.000002 BFGS: 49 16:47:25 -902.169334 0.000002 BFGS: 50 16:47:25 -902.169295 0.000002 BFGS: 51 16:47:26 -902.169300 0.000001 BFGS: 52 16:47:26 -902.169380 0.000002 BFGS: 53 16:47:26 -902.169357 0.000001 BFGS: 54 16:47:26 -902.169295 0.000004 BFGS: 55 16:47:26 -902.169297 0.000002 BFGS: 56 16:47:26 -902.169371 0.000002 BFGS: 57 16:47:26 -902.169329 0.000001 BFGS: 58 16:47:26 -902.169300 0.000002 BFGS: 59 16:47:26 -902.169349 0.000001 BFGS: 60 16:47:26 -902.169351 0.000001 BFGS: 61 16:47:26 -902.169297 0.000002 BFGS: 62 16:47:26 -902.169307 0.000001 BFGS: 63 16:47:26 -902.169363 0.000001 BFGS: 64 16:47:27 -902.169308 0.000001 BFGS: 65 16:47:27 -902.169350 0.000001 BFGS: 66 16:47:27 -902.169308 0.000001 BFGS: 67 16:47:27 -902.169317 0.000001 BFGS: 68 16:47:27 -902.169353 0.000001 BFGS: 69 16:47:27 -902.169283 0.000002 BFGS: 70 16:47:28 -902.169374 0.000002 BFGS: 71 16:47:28 -902.169369 0.000001 BFGS: 72 16:47:28 -902.169309 0.000001 BFGS: 73 16:47:28 -902.169368 0.000001 BFGS: 74 16:47:28 -902.169283 0.000002 BFGS: 75 16:47:29 -902.169371 0.000001 BFGS: 76 16:47:29 -902.169283 0.000002 BFGS: 77 16:47:29 -902.169371 0.000001 BFGS: 78 16:47:29 -902.169283 0.000002 BFGS: 79 16:47:29 -902.169371 0.000001 BFGS: 80 16:47:29 -902.169283 0.000002 BFGS: 81 16:47:29 -902.169354 0.000001 BFGS: 82 16:47:29 -902.169351 0.000001 BFGS: 83 16:47:29 -902.169284 0.000002 BFGS: 84 16:47:30 -902.169371 0.000001 BFGS: 85 16:47:30 -902.169284 0.000002 BFGS: 86 16:47:30 -902.169371 0.000001 BFGS: 87 16:47:30 -902.169284 0.000002 BFGS: 88 16:47:30 -902.169371 0.000001 BFGS: 89 16:47:30 -902.169307 0.000001 BFGS: 90 16:47:30 -902.169368 0.000001 BFGS: 91 16:47:30 -902.169285 0.000002 BFGS: 92 16:47:31 -902.169369 0.000001 BFGS: 93 16:47:31 -902.169285 0.000001 BFGS: 94 16:47:31 -902.169368 0.000001 BFGS: 95 16:47:31 -902.169286 0.000001 BFGS: 96 16:47:31 -902.169369 0.000001 BFGS: 97 16:47:32 -902.169309 0.000001 BFGS: 98 16:47:32 -902.169345 0.000001 BFGS: 99 16:47:32 -902.169309 0.000001 BFGS: 100 16:47:32 -902.169351 0.000001 BFGS: 101 16:47:32 -902.169284 0.000002 BFGS: 102 16:47:32 -902.169371 0.000001 BFGS: 103 16:47:33 -902.169284 0.000002 BFGS: 104 16:47:33 -902.169371 0.000001 BFGS: 105 16:47:33 -902.169284 0.000002 BFGS: 106 16:47:33 -902.169371 0.000001 BFGS: 107 16:47:33 -902.169307 0.000001 BFGS: 108 16:47:34 -902.169368 0.000001 BFGS: 109 16:47:34 -902.169285 0.000002 BFGS: 110 16:47:34 -902.169369 0.000001 BFGS: 111 16:47:34 -902.169285 0.000001 BFGS: 112 16:47:34 -902.169368 0.000001 BFGS: 113 16:47:34 -902.169286 0.000001 BFGS: 114 16:47:34 -902.169369 0.000001 BFGS: 115 16:47:35 -902.169309 0.000001 BFGS: 116 16:47:35 -902.169345 0.000001 BFGS: 117 16:47:35 -902.169309 0.000001 BFGS: 118 16:47:35 -902.169369 0.000001 BFGS: 119 16:47:35 -902.169283 0.000002 BFGS: 120 16:47:35 -902.169354 0.000001 BFGS: 121 16:47:35 -902.169284 0.000002 BFGS: 122 16:47:35 -902.169371 0.000001 BFGS: 123 16:47:36 -902.169284 0.000002 BFGS: 124 16:47:36 -902.169371 0.000001 BFGS: 125 16:47:36 -902.169307 0.000001 BFGS: 126 16:47:36 -902.169368 0.000001 BFGS: 127 16:47:36 -902.169285 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0.000001 BFGS: 153 16:47:39 -902.169309 0.000001 BFGS: 154 16:47:39 -902.169369 0.000001 BFGS: 155 16:47:39 -902.169283 0.000002 BFGS: 156 16:47:39 -902.169371 0.000001 BFGS: 157 16:47:40 -902.169283 0.000002 BFGS: 158 16:47:40 -902.169371 0.000002 BFGS: 159 16:47:40 -902.169283 0.000002 BFGS: 160 16:47:40 -902.169354 0.000001 BFGS: 161 16:47:40 -902.169308 0.000001 BFGS: 162 16:47:40 -902.169368 0.000001 BFGS: 163 16:47:40 -902.169286 0.000001 BFGS: 164 16:47:40 -902.169369 0.000001 BFGS: 165 16:47:41 -902.169286 0.000001 BFGS: 166 16:47:41 -902.169368 0.000001 BFGS: 167 16:47:41 -902.169286 0.000001 BFGS: 168 16:47:41 -902.169369 0.000001 BFGS: 169 16:47:41 -902.169286 0.000001 BFGS: 170 16:47:41 -902.169369 0.000001 BFGS: 171 16:47:42 -902.169309 0.000001 BFGS: 172 16:47:42 -902.169369 0.000001 BFGS: 173 16:47:42 -902.169283 0.000002 BFGS: 174 16:47:42 -902.169371 0.000001 BFGS: 175 16:47:42 -902.169283 0.000002 BFGS: 176 16:47:42 -902.169371 0.000001 BFGS: 177 16:47:42 -902.169283 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0.000001 BFGS: 203 16:47:44 -902.169284 0.000002 BFGS: 204 16:47:44 -902.169371 0.000001 BFGS: 205 16:47:44 -902.169307 0.000001 BFGS: 206 16:47:45 -902.169368 0.000001 BFGS: 207 16:47:45 -902.169285 0.000002 BFGS: 208 16:47:45 -902.169369 0.000001 BFGS: 209 16:47:45 -902.169286 0.000001 BFGS: 210 16:47:45 -902.169368 0.000001 BFGS: 211 16:47:45 -902.169286 0.000001 BFGS: 212 16:47:45 -902.169369 0.000001 BFGS: 213 16:47:45 -902.169286 0.000001 BFGS: 214 16:47:45 -902.169369 0.000001 BFGS: 215 16:47:45 -902.169309 0.000001 BFGS: 216 16:47:45 -902.169369 0.000001 BFGS: 217 16:47:45 -902.169283 0.000002 BFGS: 218 16:47:46 -902.169354 0.000001 BFGS: 219 16:47:46 -902.169284 0.000002 BFGS: 220 16:47:46 -902.169371 0.000001 BFGS: 221 16:47:46 -902.169284 0.000002 BFGS: 222 16:47:46 -902.169371 0.000001 BFGS: 223 16:47:46 -902.169307 0.000001 BFGS: 224 16:47:46 -902.169368 0.000001 BFGS: 225 16:47:46 -902.169285 0.000002 BFGS: 226 16:47:46 -902.169369 0.000001 BFGS: 227 16:47:46 -902.169286 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0.000001 BFGS: 253 16:47:48 -902.169283 0.000002 BFGS: 254 16:47:48 -902.169371 0.000001 BFGS: 255 16:47:48 -902.169283 0.000002 BFGS: 256 16:47:48 -902.169371 0.000002 BFGS: 257 16:47:48 -902.169283 0.000002 BFGS: 258 16:47:48 -902.169354 0.000001 BFGS: 259 16:47:48 -902.169308 0.000001 BFGS: 260 16:47:48 -902.169368 0.000001 BFGS: 261 16:47:49 -902.169286 0.000001 BFGS: 262 16:47:49 -902.169369 0.000001 BFGS: 263 16:47:49 -902.169286 0.000001 BFGS: 264 16:47:49 -902.169368 0.000001 BFGS: 265 16:47:49 -902.169286 0.000001 BFGS: 266 16:47:49 -902.169369 0.000001 BFGS: 267 16:47:49 -902.169286 0.000001 BFGS: 268 16:47:49 -902.169369 0.000001 BFGS: 269 16:47:49 -902.169309 0.000001 BFGS: 270 16:47:49 -902.169369 0.000001 BFGS: 271 16:47:49 -902.169283 0.000002 BFGS: 272 16:47:49 -902.169371 0.000001 BFGS: 273 16:47:49 -902.169283 0.000002 BFGS: 274 16:47:50 -902.169371 0.000001 BFGS: 275 16:47:50 -902.169283 0.000002 BFGS: 276 16:47:50 -902.169371 0.000001 BFGS: 277 16:47:50 -902.169306 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0.000001 BFGS: 9787 17:03:40 -902.169283 0.000002 BFGS: 9788 17:03:40 -902.169354 0.000001 BFGS: 9789 17:03:40 -902.169284 0.000002 BFGS: 9790 17:03:41 -902.169371 0.000001 BFGS: 9791 17:03:41 -902.169307 0.000001 BFGS: 9792 17:03:41 -902.169368 0.000001 BFGS: 9793 17:03:41 -902.169285 0.000002 BFGS: 9794 17:03:41 -902.169369 0.000001 BFGS: 9795 17:03:41 -902.169286 0.000001 BFGS: 9796 17:03:41 -902.169368 0.000001 BFGS: 9797 17:03:41 -902.169286 0.000001 BFGS: 9798 17:03:41 -902.169369 0.000001 BFGS: 9799 17:03:41 -902.169286 0.000001 BFGS: 9800 17:03:41 -902.169369 0.000001 BFGS: 9801 17:03:41 -902.169309 0.000001 BFGS: 9802 17:03:41 -902.169369 0.000001 BFGS: 9803 17:03:41 -902.169283 0.000002 BFGS: 9804 17:03:42 -902.169371 0.000001 BFGS: 9805 17:03:42 -902.169283 0.000002 BFGS: 9806 17:03:42 -902.169371 0.000002 BFGS: 9807 17:03:42 -902.169283 0.000002 BFGS: 9808 17:03:42 -902.169354 0.000001 BFGS: 9809 17:03:42 -902.169308 0.000001 BFGS: 9810 17:03:42 -902.169368 0.000001 BFGS: 9811 17:03:42 -902.169286 0.000001 BFGS: 9812 17:03:42 -902.169369 0.000001 BFGS: 9813 17:03:42 -902.169286 0.000001 BFGS: 9814 17:03:42 -902.169368 0.000001 BFGS: 9815 17:03:42 -902.169286 0.000001 BFGS: 9816 17:03:42 -902.169369 0.000001 BFGS: 9817 17:03:42 -902.169286 0.000001 BFGS: 9818 17:03:43 -902.169369 0.000001 BFGS: 9819 17:03:43 -902.169309 0.000001 BFGS: 9820 17:03:43 -902.169369 0.000001 BFGS: 9821 17:03:43 -902.169283 0.000002 BFGS: 9822 17:03:43 -902.169371 0.000001 BFGS: 9823 17:03:43 -902.169283 0.000002 BFGS: 9824 17:03:43 -902.169371 0.000001 BFGS: 9825 17:03:43 -902.169283 0.000002 BFGS: 9826 17:03:43 -902.169371 0.000001 BFGS: 9827 17:03:43 -902.169306 0.000001 BFGS: 9828 17:03:43 -902.169341 0.000001 BFGS: 9829 17:03:43 -902.169301 0.000001 BFGS: 9830 17:03:43 -902.169354 0.000001 BFGS: 9831 17:03:43 -902.169284 0.000002 BFGS: 9832 17:03:43 -902.169371 0.000001 BFGS: 9833 17:03:43 -902.169284 0.000002 BFGS: 9834 17:03:44 -902.169371 0.000001 BFGS: 9835 17:03:44 -902.169307 0.000001 BFGS: 9836 17:03:44 -902.169369 0.000001 BFGS: 9837 17:03:44 -902.169285 0.000002 BFGS: 9838 17:03:44 -902.169369 0.000001 BFGS: 9839 17:03:44 -902.169285 0.000001 BFGS: 9840 17:03:44 -902.169368 0.000001 BFGS: 9841 17:03:44 -902.169286 0.000001 BFGS: 9842 17:03:44 -902.169369 0.000001 BFGS: 9843 17:03:44 -902.169309 0.000001 BFGS: 9844 17:03:44 -902.169345 0.000001 BFGS: 9845 17:03:44 -902.169310 0.000001 BFGS: 9846 17:03:44 -902.169369 0.000001 BFGS: 9847 17:03:44 -902.169283 0.000002 BFGS: 9848 17:03:44 -902.169354 0.000001 BFGS: 9849 17:03:45 -902.169284 0.000002 BFGS: 9850 17:03:45 -902.169371 0.000001 BFGS: 9851 17:03:45 -902.169284 0.000002 BFGS: 9852 17:03:45 -902.169371 0.000001 BFGS: 9853 17:03:45 -902.169307 0.000001 BFGS: 9854 17:03:45 -902.169368 0.000001 BFGS: 9855 17:03:45 -902.169285 0.000002 BFGS: 9856 17:03:45 -902.169369 0.000001 BFGS: 9857 17:03:45 -902.169286 0.000001 BFGS: 9858 17:03:45 -902.169368 0.000001 BFGS: 9859 17:03:45 -902.169286 0.000001 BFGS: 9860 17:03:45 -902.169369 0.000001 BFGS: 9861 17:03:45 -902.169286 0.000001 BFGS: 9862 17:03:45 -902.169369 0.000001 BFGS: 9863 17:03:45 -902.169309 0.000001 BFGS: 9864 17:03:45 -902.169369 0.000001 BFGS: 9865 17:03:45 -902.169283 0.000002 BFGS: 9866 17:03:45 -902.169354 0.000001 BFGS: 9867 17:03:45 -902.169284 0.000002 BFGS: 9868 17:03:46 -902.169371 0.000001 BFGS: 9869 17:03:46 -902.169284 0.000002 BFGS: 9870 17:03:46 -902.169371 0.000001 BFGS: 9871 17:03:46 -902.169307 0.000001 BFGS: 9872 17:03:46 -902.169368 0.000001 BFGS: 9873 17:03:46 -902.169285 0.000002 BFGS: 9874 17:03:46 -902.169369 0.000001 BFGS: 9875 17:03:46 -902.169286 0.000001 BFGS: 9876 17:03:46 -902.169368 0.000001 BFGS: 9877 17:03:46 -902.169286 0.000001 BFGS: 9878 17:03:46 -902.169369 0.000001 BFGS: 9879 17:03:46 -902.169286 0.000001 BFGS: 9880 17:03:46 -902.169369 0.000001 BFGS: 9881 17:03:46 -902.169309 0.000001 BFGS: 9882 17:03:46 -902.169369 0.000001 BFGS: 9883 17:03:47 -902.169283 0.000002 BFGS: 9884 17:03:47 -902.169371 0.000001 BFGS: 9885 17:03:47 -902.169283 0.000002 BFGS: 9886 17:03:47 -902.169354 0.000001 BFGS: 9887 17:03:47 -902.169284 0.000002 BFGS: 9888 17:03:47 -902.169371 0.000001 BFGS: 9889 17:03:47 -902.169307 0.000001 BFGS: 9890 17:03:47 -902.169368 0.000001 BFGS: 9891 17:03:47 -902.169285 0.000002 BFGS: 9892 17:03:47 -902.169369 0.000001 BFGS: 9893 17:03:47 -902.169286 0.000001 BFGS: 9894 17:03:47 -902.169368 0.000001 BFGS: 9895 17:03:47 -902.169286 0.000001 BFGS: 9896 17:03:47 -902.169369 0.000001 BFGS: 9897 17:03:47 -902.169286 0.000001 BFGS: 9898 17:03:48 -902.169369 0.000001 BFGS: 9899 17:03:48 -902.169309 0.000001 BFGS: 9900 17:03:48 -902.169369 0.000001 BFGS: 9901 17:03:48 -902.169283 0.000002 BFGS: 9902 17:03:48 -902.169371 0.000001 BFGS: 9903 17:03:48 -902.169283 0.000002 BFGS: 9904 17:03:48 -902.169371 0.000002 BFGS: 9905 17:03:48 -902.169283 0.000002 BFGS: 9906 17:03:48 -902.169354 0.000001 BFGS: 9907 17:03:48 -902.169308 0.000001 BFGS: 9908 17:03:48 -902.169368 0.000001 BFGS: 9909 17:03:48 -902.169286 0.000001 BFGS: 9910 17:03:48 -902.169369 0.000001 BFGS: 9911 17:03:48 -902.169286 0.000001 BFGS: 9912 17:03:49 -902.169368 0.000001 BFGS: 9913 17:03:49 -902.169286 0.000001 BFGS: 9914 17:03:49 -902.169369 0.000001 BFGS: 9915 17:03:49 -902.169286 0.000001 BFGS: 9916 17:03:49 -902.169369 0.000001 BFGS: 9917 17:03:49 -902.169309 0.000001 BFGS: 9918 17:03:49 -902.169369 0.000001 BFGS: 9919 17:03:49 -902.169283 0.000002 BFGS: 9920 17:03:49 -902.169371 0.000001 BFGS: 9921 17:03:49 -902.169283 0.000002 BFGS: 9922 17:03:49 -902.169371 0.000001 BFGS: 9923 17:03:49 -902.169283 0.000002 BFGS: 9924 17:03:49 -902.169371 0.000001 BFGS: 9925 17:03:49 -902.169306 0.000001 BFGS: 9926 17:03:50 -902.169341 0.000001 BFGS: 9927 17:03:50 -902.169301 0.000001 BFGS: 9928 17:03:50 -902.169354 0.000001 BFGS: 9929 17:03:50 -902.169284 0.000002 BFGS: 9930 17:03:50 -902.169371 0.000001 BFGS: 9931 17:03:50 -902.169284 0.000002 BFGS: 9932 17:03:50 -902.169371 0.000001 BFGS: 9933 17:03:50 -902.169308 0.000001 BFGS: 9934 17:03:50 -902.169369 0.000001 BFGS: 9935 17:03:50 -902.169285 0.000002 BFGS: 9936 17:03:50 -902.169369 0.000001 BFGS: 9937 17:03:50 -902.169286 0.000001 BFGS: 9938 17:03:50 -902.169368 0.000001 BFGS: 9939 17:03:50 -902.169286 0.000001 BFGS: 9940 17:03:50 -902.169369 0.000001 BFGS: 9941 17:03:51 -902.169286 0.000001 BFGS: 9942 17:03:51 -902.169369 0.000001 BFGS: 9943 17:03:51 -902.169309 0.000001 BFGS: 9944 17:03:51 -902.169369 0.000001 BFGS: 9945 17:03:51 -902.169283 0.000002 BFGS: 9946 17:03:51 -902.169354 0.000001 BFGS: 9947 17:03:51 -902.169284 0.000002 BFGS: 9948 17:03:51 -902.169371 0.000001 BFGS: 9949 17:03:51 -902.169284 0.000002 BFGS: 9950 17:03:51 -902.169371 0.000001 BFGS: 9951 17:03:51 -902.169307 0.000001 BFGS: 9952 17:03:51 -902.169368 0.000001 BFGS: 9953 17:03:51 -902.169285 0.000002 BFGS: 9954 17:03:52 -902.169369 0.000001 BFGS: 9955 17:03:52 -902.169286 0.000001 BFGS: 9956 17:03:52 -902.169368 0.000001 BFGS: 9957 17:03:52 -902.169286 0.000001 BFGS: 9958 17:03:52 -902.169369 0.000001 BFGS: 9959 17:03:52 -902.169286 0.000001 BFGS: 9960 17:03:52 -902.169369 0.000001 BFGS: 9961 17:03:52 -902.169309 0.000001 BFGS: 9962 17:03:52 -902.169369 0.000001 BFGS: 9963 17:03:52 -902.169283 0.000002 BFGS: 9964 17:03:52 -902.169371 0.000001 BFGS: 9965 17:03:52 -902.169283 0.000002 BFGS: 9966 17:03:52 -902.169354 0.000001 BFGS: 9967 17:03:52 -902.169284 0.000002 BFGS: 9968 17:03:52 -902.169371 0.000001 BFGS: 9969 17:03:52 -902.169307 0.000001 BFGS: 9970 17:03:52 -902.169368 0.000001 BFGS: 9971 17:03:53 -902.169285 0.000002 BFGS: 9972 17:03:53 -902.169369 0.000001 BFGS: 9973 17:03:53 -902.169286 0.000001 BFGS: 9974 17:03:53 -902.169368 0.000001 BFGS: 9975 17:03:53 -902.169286 0.000001 BFGS: 9976 17:03:53 -902.169369 0.000001 BFGS: 9977 17:03:53 -902.169286 0.000001 BFGS: 9978 17:03:53 -902.169369 0.000001 BFGS: 9979 17:03:53 -902.169309 0.000001 BFGS: 9980 17:03:53 -902.169369 0.000001 BFGS: 9981 17:03:53 -902.169283 0.000002 BFGS: 9982 17:03:53 -902.169371 0.000001 BFGS: 9983 17:03:53 -902.169283 0.000002 BFGS: 9984 17:03:54 -902.169371 0.000002 BFGS: 9985 17:03:54 -902.169283 0.000002 BFGS: 9986 17:03:54 -902.169354 0.000001 BFGS: 9987 17:03:54 -902.169308 0.000001 BFGS: 9988 17:03:54 -902.169368 0.000001 BFGS: 9989 17:03:54 -902.169286 0.000001 BFGS: 9990 17:03:54 -902.169369 0.000001 BFGS: 9991 17:03:54 -902.169286 0.000001 BFGS: 9992 17:03:54 -902.169368 0.000001 BFGS: 9993 17:03:54 -902.169286 0.000001 BFGS: 9994 17:03:54 -902.169369 0.000001 BFGS: 9995 17:03:54 -902.169286 0.000001 BFGS: 9996 17:03:54 -902.169369 0.000001 BFGS: 9997 17:03:55 -902.169309 0.000001 BFGS: 9998 17:03:55 -902.169369 0.000001 BFGS: 9999 17:03:55 -902.169283 0.000002 BFGS: 10000 17:03:55 -902.169371 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.116417092648983e-08 eV/Angstrom Maximum stress component: 1.6053024151217263e-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', 'O', 'O'] basis = [[1.36269753e-31 2.07360584e-31 8.59266806e-01] [4.65885138e-32 1.71023639e-31 6.40733194e-01] [6.66666667e-01 3.33333333e-01 1.92600139e-01] [6.66666667e-01 3.33333333e-01 9.74066528e-01] [3.33333333e-01 6.66666667e-01 5.25933472e-01] [3.33333333e-01 6.66666667e-01 3.07399861e-01] [0.00000000e+00 7.13196711e-32 1.40733194e-01] [0.00000000e+00 1.03478973e-16 3.59266806e-01] [6.66666667e-01 3.33333333e-01 4.74066528e-01] [6.66666667e-01 3.33333333e-01 6.92600139e-01] [3.33333333e-01 6.66666667e-01 8.07399861e-01] [3.33333333e-01 6.66666667e-01 2.59334722e-02] [7.02042308e-01 1.39242465e-31 2.50000000e-01] [1.00000000e+00 7.02042308e-01 2.50000000e-01] [2.97957692e-01 2.97957692e-01 2.50000000e-01] [3.68708975e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.53756416e-02 5.83333333e-01] [9.64624358e-01 6.31291025e-01 5.83333333e-01] [3.53756416e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.68708975e-01 9.16666667e-01] [6.31291025e-01 9.64624358e-01 9.16666667e-01] [2.97957692e-01 3.82591234e-31 7.50000000e-01] [1.00000000e+00 2.97957692e-01 7.50000000e-01] [7.02042308e-01 7.02042308e-01 7.50000000e-01] [9.64624358e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.31291025e-01 8.33333333e-02] [3.68708975e-01 3.53756416e-02 8.33333333e-02] [6.31291025e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.64624358e-01 4.16666667e-01] [3.53756416e-02 3.68708975e-01 4.16666667e-01]] cellpar = Cell([[5.063438521239572, 1.3775148940678138e-17, -3.6856504244491464e-32], [-2.531719260619786, 4.385066389894182, -6.555001688208685e-32], [-9.150327578817029e-32, -1.3761549906359414e-30, 13.359227013969388]]) forces = [[ 2.23380169e-23 -6.44843005e-24 -7.11641709e-08] [-1.11690085e-23 6.44843005e-24 7.11641709e-08] [ 1.86150141e-23 -1.28968601e-23 -7.11641709e-08] [-1.30305099e-23 1.61210751e-23 7.11641709e-08] [ 2.22216731e-23 -6.24691661e-24 -7.11641709e-08] [-1.09363208e-23 6.64994349e-24 7.11641709e-08] [-1.86150141e-23 1.28968601e-23 7.11641709e-08] [ 9.30750706e-24 -9.67264507e-24 -7.11641709e-08] [-1.48920113e-23 6.44843005e-24 7.11641709e-08] [ 1.86150141e-23 -1.93452901e-23 -7.11641709e-08] [-1.87313580e-23 1.30983735e-23 7.11641709e-08] [ 1.00055701e-23 -9.87415851e-24 -7.11641709e-08] [ 1.13367083e-08 -1.58126585e-24 3.92906439e-22] [-5.66835413e-09 9.81787735e-09 1.57162575e-22] [-5.66835413e-09 -9.81787735e-09 -1.57162575e-22] [ 1.13367083e-08 -9.64180341e-24 -3.14325151e-22] [-5.66835413e-09 9.81787735e-09 -7.85812877e-23] [-5.66835413e-09 -9.81787735e-09 -7.85812877e-23] [ 1.13367083e-08 1.13155942e-23 -7.85812877e-23] [-5.66835413e-09 9.81787735e-09 7.85812877e-23] [-5.66835413e-09 -9.81787735e-09 -2.35743863e-22] [-1.13367083e-08 9.64180341e-24 -1.57162575e-22] [ 5.66835413e-09 -9.81787735e-09 7.85812877e-23] [ 5.66835413e-09 9.81787735e-09 -7.85812877e-23] [-1.13367083e-08 1.58126585e-24 -7.85812877e-23] [ 5.66835413e-09 -9.81787735e-09 1.57162575e-22] [ 5.66835413e-09 9.81787735e-09 1.57162575e-22] [-1.13367083e-08 8.02969590e-24 -7.85812877e-23] [ 5.66835413e-09 -9.81787735e-09 -7.85812877e-23] [ 5.66835413e-09 9.81787735e-09 2.35743863e-22]] stress = [ 1.47049134e-07 1.47049134e-07 1.60530242e-07 -5.36251378e-30 -1.06150244e-29 -1.04837484e-23] energy per atom = -30.072312381543824 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0