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 15:53:13 -897.030312 4.345404 BFGS: 1 15:53:13 -899.341559 2.571113 BFGS: 2 15:53:13 -900.611449 1.390681 BFGS: 3 15:53:13 -900.937373 1.374543 BFGS: 4 15:53:13 -901.018090 1.329419 BFGS: 5 15:53:13 -901.142613 1.248150 BFGS: 6 15:53:13 -901.263418 1.163811 BFGS: 7 15:53:13 -901.381497 1.078061 BFGS: 8 15:53:13 -901.493808 0.991675 BFGS: 9 15:53:13 -901.600683 0.904998 BFGS: 10 15:53:13 -901.698502 0.818564 BFGS: 11 15:53:13 -901.787669 0.732561 BFGS: 12 15:53:13 -901.868509 0.647056 BFGS: 13 15:53:13 -901.938488 0.562282 BFGS: 14 15:53:13 -901.998868 0.478257 BFGS: 15 15:53:13 -902.049120 0.395196 BFGS: 16 15:53:13 -902.089050 0.313002 BFGS: 17 15:53:13 -902.119285 0.231818 BFGS: 18 15:53:13 -902.139154 0.151732 BFGS: 19 15:53:13 -902.149354 0.126878 BFGS: 20 15:53:13 -902.151282 0.144044 BFGS: 21 15:53:13 -902.151468 0.144412 BFGS: 22 15:53:13 -902.154819 0.133672 BFGS: 23 15:53:13 -902.158116 0.109087 BFGS: 24 15:53:13 -902.161839 0.071937 BFGS: 25 15:53:13 -902.164833 0.068237 BFGS: 26 15:53:13 -902.167754 0.050134 BFGS: 27 15:53:13 -902.169268 0.021036 BFGS: 28 15:53:13 -902.169625 0.009372 BFGS: 29 15:53:13 -902.169323 0.002124 BFGS: 30 15:53:13 -902.169317 0.000971 BFGS: 31 15:53:13 -902.169276 0.000459 BFGS: 32 15:53:13 -902.169326 0.000170 BFGS: 33 15:53:13 -902.169299 0.000031 BFGS: 34 15:53:13 -902.169329 0.000004 BFGS: 35 15:53:13 -902.169414 0.000002 BFGS: 36 15:53:13 -902.169355 0.000004 BFGS: 37 15:53:13 -902.169348 0.000004 BFGS: 38 15:53:13 -902.169296 0.000011 BFGS: 39 15:53:13 -902.169254 0.000004 BFGS: 40 15:53:13 -902.169330 0.000002 BFGS: 41 15:53:13 -902.169330 0.000002 BFGS: 42 15:53:13 -902.169354 0.000009 BFGS: 43 15:53:13 -902.169252 0.000004 BFGS: 44 15:53:13 -902.169279 0.000003 BFGS: 45 15:53:13 -902.169270 0.000002 BFGS: 46 15:53:13 -902.169355 0.000041 BFGS: 47 15:53:13 -902.169336 0.000002 BFGS: 48 15:53:13 -902.169348 0.000002 BFGS: 49 15:53:13 -902.169288 0.000001 BFGS: 50 15:53:13 -902.169330 0.000002 BFGS: 51 15:53:13 -902.169338 0.000001 BFGS: 52 15:53:13 -902.169355 0.000001 BFGS: 53 15:53:14 -902.169233 0.000003 BFGS: 54 15:53:14 -902.169304 0.000007 BFGS: 55 15:53:14 -902.169323 0.000001 BFGS: 56 15:53:14 -902.169314 0.000001 BFGS: 57 15:53:14 -902.169329 0.000001 BFGS: 58 15:53:14 -902.169332 0.000001 BFGS: 59 15:53:14 -902.169327 0.000000 BFGS: 60 15:53:14 -902.169328 0.000000 BFGS: 61 15:53:14 -902.169314 0.000001 BFGS: 62 15:53:14 -902.169332 0.000001 BFGS: 63 15:53:14 -902.169331 0.000000 BFGS: 64 15:53:14 -902.169328 0.000000 BFGS: 65 15:53:14 -902.169327 0.000000 BFGS: 66 15:53:14 -902.169321 0.000001 BFGS: 67 15:53:14 -902.169334 0.000001 BFGS: 68 15:53:14 -902.169327 0.000000 BFGS: 69 15:53:14 -902.169334 0.000000 BFGS: 70 15:53:14 -902.169314 0.000001 BFGS: 71 15:53:14 -902.169327 0.000000 BFGS: 72 15:53:14 -902.169357 0.000001 BFGS: 73 15:53:14 -902.169358 0.000002 BFGS: 74 15:53:14 -902.169304 0.000058 BFGS: 75 15:53:14 -902.169314 0.000003 BFGS: 76 15:53:14 -902.169327 0.000003 BFGS: 77 15:53:14 -902.169235 0.000005 BFGS: 78 15:53:14 -902.169313 0.000004 BFGS: 79 15:53:14 -902.169284 0.000002 BFGS: 80 15:53:14 -902.169274 0.000003 BFGS: 81 15:53:14 -902.169276 0.000002 BFGS: 82 15:53:14 -902.169265 0.000003 BFGS: 83 15:53:14 -902.169261 0.000003 BFGS: 84 15:53:14 -902.169284 0.000002 BFGS: 85 15:53:14 -902.169270 0.000003 BFGS: 86 15:53:14 -902.169282 0.000003 BFGS: 87 15:53:14 -902.169283 0.000003 BFGS: 88 15:53:14 -902.169264 0.000003 BFGS: 89 15:53:14 -902.169271 0.000002 BFGS: 90 15:53:14 -902.169301 0.000002 BFGS: 91 15:53:14 -902.169298 0.000002 BFGS: 92 15:53:14 -902.169269 0.000003 BFGS: 93 15:53:14 -902.169285 0.000002 BFGS: 94 15:53:14 -902.169334 0.000002 BFGS: 95 15:53:14 -902.169272 0.000002 BFGS: 96 15:53:14 -902.169311 0.000001 BFGS: 97 15:53:14 -902.169311 0.000001 BFGS: 98 15:53:14 -902.169311 0.000001 BFGS: 99 15:53:14 -902.169311 0.000001 BFGS: 100 15:53:14 -902.169310 0.000001 BFGS: 101 15:53:14 -902.169290 0.000002 BFGS: 102 15:53:14 -902.169310 0.000002 BFGS: 103 15:53:14 -902.169310 0.000002 BFGS: 104 15:53:14 -902.169313 0.000002 BFGS: 105 15:53:14 -902.169285 0.000002 BFGS: 106 15:53:14 -902.169279 0.000003 BFGS: 107 15:53:14 -902.169308 0.000003 BFGS: 108 15:53:14 -902.169304 0.000003 BFGS: 109 15:53:14 -902.169285 0.000003 BFGS: 110 15:53:14 -902.169259 0.000003 BFGS: 111 15:53:14 -902.169321 0.000003 BFGS: 112 15:53:14 -902.169309 0.000003 BFGS: 113 15:53:14 -902.169295 0.000003 BFGS: 114 15:53:14 -902.169286 0.000003 BFGS: 115 15:53:14 -902.169292 0.000003 BFGS: 116 15:53:14 -902.169309 0.000003 BFGS: 117 15:53:14 -902.169295 0.000003 BFGS: 118 15:53:14 -902.169286 0.000003 BFGS: 119 15:53:14 -902.169292 0.000003 BFGS: 120 15:53:14 -902.169311 0.000003 BFGS: 121 15:53:14 -902.169292 0.000003 BFGS: 122 15:53:14 -902.169321 0.000003 BFGS: 123 15:53:14 -902.169295 0.000003 BFGS: 124 15:53:14 -902.169303 0.000003 BFGS: 125 15:53:14 -902.169303 0.000003 BFGS: 126 15:53:14 -902.169304 0.000003 BFGS: 127 15:53:15 -902.169304 0.000003 BFGS: 128 15:53:15 -902.169330 0.000003 BFGS: 129 15:53:15 -902.169304 0.000003 BFGS: 130 15:53:15 -902.169304 0.000003 BFGS: 131 15:53:15 -902.169332 0.000002 BFGS: 132 15:53:15 -902.169304 0.000003 BFGS: 133 15:53:15 -902.169306 0.000002 BFGS: 134 15:53:15 -902.169306 0.000002 BFGS: 135 15:53:15 -902.169309 0.000002 BFGS: 136 15:53:15 -902.169308 0.000002 BFGS: 137 15:53:15 -902.169308 0.000002 BFGS: 138 15:53:15 -902.169308 0.000002 BFGS: 139 15:53:15 -902.169308 0.000002 BFGS: 140 15:53:15 -902.169308 0.000002 BFGS: 141 15:53:15 -902.169309 0.000002 BFGS: 142 15:53:15 -902.169309 0.000002 BFGS: 143 15:53:15 -902.169309 0.000002 BFGS: 144 15:53:15 -902.169309 0.000002 BFGS: 145 15:53:15 -902.169309 0.000002 BFGS: 146 15:53:15 -902.169309 0.000002 BFGS: 147 15:53:15 -902.169309 0.000002 BFGS: 148 15:53:15 -902.169309 0.000002 BFGS: 149 15:53:15 -902.169303 0.000002 BFGS: 150 15:53:15 -902.169310 0.000002 BFGS: 151 15:53:15 -902.169310 0.000002 BFGS: 152 15:53:15 -902.169310 0.000002 BFGS: 153 15:53:15 -902.169305 0.000002 BFGS: 154 15:53:15 -902.169310 0.000002 BFGS: 155 15:53:15 -902.169310 0.000002 BFGS: 156 15:53:15 -902.169310 0.000002 BFGS: 157 15:53:15 -902.169310 0.000002 BFGS: 158 15:53:15 -902.169310 0.000002 BFGS: 159 15:53:15 -902.169305 0.000002 BFGS: 160 15:53:15 -902.169302 0.000002 BFGS: 161 15:53:15 -902.169302 0.000002 BFGS: 162 15:53:15 -902.169302 0.000002 BFGS: 163 15:53:15 -902.169303 0.000002 BFGS: 164 15:53:15 -902.169301 0.000002 BFGS: 165 15:53:15 -902.169301 0.000002 BFGS: 166 15:53:15 -902.169308 0.000002 BFGS: 167 15:53:15 -902.169308 0.000002 BFGS: 168 15:53:15 -902.169308 0.000002 BFGS: 169 15:53:15 -902.169341 0.000001 BFGS: 170 15:53:15 -902.169301 0.000002 BFGS: 171 15:53:15 -902.169307 0.000002 BFGS: 172 15:53:15 -902.169301 0.000002 BFGS: 173 15:53:15 -902.169315 0.000002 BFGS: 174 15:53:15 -902.169301 0.000002 BFGS: 175 15:53:15 -902.169349 0.000001 BFGS: 176 15:53:15 -902.169301 0.000002 BFGS: 177 15:53:15 -902.169301 0.000002 BFGS: 178 15:53:15 -902.169315 0.000002 BFGS: 179 15:53:15 -902.169301 0.000002 BFGS: 180 15:53:15 -902.169347 0.000001 BFGS: 181 15:53:15 -902.169302 0.000002 BFGS: 182 15:53:15 -902.169299 0.000002 BFGS: 183 15:53:15 -902.169300 0.000002 BFGS: 184 15:53:15 -902.169347 0.000001 BFGS: 185 15:53:15 -902.169300 0.000002 BFGS: 186 15:53:16 -902.169299 0.000002 BFGS: 187 15:53:16 -902.169347 0.000001 BFGS: 188 15:53:16 -902.169300 0.000002 BFGS: 189 15:53:16 -902.169301 0.000002 BFGS: 190 15:53:16 -902.169333 0.000001 BFGS: 191 15:53:16 -902.169299 0.000002 BFGS: 192 15:53:16 -902.169347 0.000001 BFGS: 193 15:53:16 -902.169300 0.000002 BFGS: 194 15:53:16 -902.169300 0.000002 BFGS: 195 15:53:16 -902.169333 0.000001 BFGS: 196 15:53:16 -902.169299 0.000002 BFGS: 197 15:53:16 -902.169340 0.000001 BFGS: 198 15:53:16 -902.169299 0.000002 BFGS: 199 15:53:16 -902.169340 0.000001 BFGS: 200 15:53:16 -902.169306 0.000002 BFGS: 201 15:53:16 -902.169340 0.000001 BFGS: 202 15:53:16 -902.169300 0.000002 BFGS: 203 15:53:16 -902.169300 0.000002 BFGS: 204 15:53:16 -902.169340 0.000001 BFGS: 205 15:53:16 -902.169300 0.000002 BFGS: 206 15:53:16 -902.169334 0.000001 BFGS: 207 15:53:16 -902.169300 0.000002 BFGS: 208 15:53:16 -902.169342 0.000001 BFGS: 209 15:53:16 -902.169277 0.000002 BFGS: 210 15:53:16 -902.169356 0.000001 BFGS: 211 15:53:16 -902.169306 0.000002 BFGS: 212 15:53:16 -902.169340 0.000001 BFGS: 213 15:53:16 -902.169285 0.000002 BFGS: 214 15:53:16 -902.169372 0.000002 BFGS: 215 15:53:16 -902.169285 0.000002 BFGS: 216 15:53:16 -902.169356 0.000001 BFGS: 217 15:53:16 -902.169306 0.000002 BFGS: 218 15:53:16 -902.169306 0.000002 BFGS: 219 15:53:16 -902.169356 0.000001 BFGS: 220 15:53:16 -902.169283 0.000002 BFGS: 221 15:53:16 -902.169372 0.000002 BFGS: 222 15:53:16 -902.169283 0.000002 BFGS: 223 15:53:16 -902.169355 0.000001 BFGS: 224 15:53:16 -902.169285 0.000002 BFGS: 225 15:53:16 -902.169374 0.000002 BFGS: 226 15:53:16 -902.169285 0.000002 BFGS: 227 15:53:16 -902.169367 0.000001 BFGS: 228 15:53:16 -902.169283 0.000002 BFGS: 229 15:53:16 -902.169372 0.000002 BFGS: 230 15:53:16 -902.169283 0.000002 BFGS: 231 15:53:16 -902.169372 0.000002 BFGS: 232 15:53:16 -902.169283 0.000002 BFGS: 233 15:53:16 -902.169372 0.000002 BFGS: 234 15:53:16 -902.169283 0.000002 BFGS: 235 15:53:17 -902.169372 0.000002 BFGS: 236 15:53:17 -902.169283 0.000002 BFGS: 237 15:53:17 -902.169372 0.000002 BFGS: 238 15:53:17 -902.169284 0.000002 BFGS: 239 15:53:17 -902.169371 0.000002 BFGS: 240 15:53:17 -902.169284 0.000002 BFGS: 241 15:53:17 -902.169365 0.000001 BFGS: 242 15:53:17 -902.169283 0.000002 BFGS: 243 15:53:17 -902.169372 0.000002 BFGS: 244 15:53:17 -902.169284 0.000002 BFGS: 245 15:53:17 -902.169373 0.000002 BFGS: 246 15:53:17 -902.169284 0.000002 BFGS: 247 15:53:17 -902.169365 0.000001 BFGS: 248 15:53:17 -902.169283 0.000002 BFGS: 249 15:53:17 -902.169371 0.000002 BFGS: 250 15:53:17 -902.169284 0.000002 BFGS: 251 15:53:17 -902.169373 0.000002 BFGS: 252 15:53:17 -902.169331 0.000002 BFGS: 253 15:53:17 -902.169336 0.000002 BFGS: 254 15:53:17 -902.169336 0.000002 BFGS: 255 15:53:17 -902.169369 0.000001 BFGS: 256 15:53:17 -902.169323 0.000002 BFGS: 257 15:53:17 -902.169336 0.000002 BFGS: 258 15:53:17 -902.169291 0.000003 BFGS: 259 15:53:17 -902.169284 0.000003 BFGS: 260 15:53:17 -902.169268 0.000003 BFGS: 261 15:53:17 -902.169270 0.000003 BFGS: 262 15:53:17 -902.169275 0.000003 BFGS: 263 15:53:17 -902.169276 0.000003 BFGS: 264 15:53:17 -902.169280 0.000002 BFGS: 265 15:53:17 -902.169282 0.000003 BFGS: 266 15:53:17 -902.169281 0.000003 BFGS: 267 15:53:17 -902.169282 0.000003 BFGS: 268 15:53:17 -902.169281 0.000003 BFGS: 269 15:53:17 -902.169281 0.000003 BFGS: 270 15:53:17 -902.169283 0.000002 BFGS: 271 15:53:17 -902.169283 0.000003 BFGS: 272 15:53:17 -902.169273 0.000003 BFGS: 273 15:53:17 -902.169285 0.000002 BFGS: 274 15:53:17 -902.169274 0.000002 BFGS: 275 15:53:17 -902.169288 0.000002 BFGS: 276 15:53:17 -902.169285 0.000002 BFGS: 277 15:53:17 -902.169285 0.000002 BFGS: 278 15:53:17 -902.169285 0.000002 BFGS: 279 15:53:17 -902.169265 0.000002 BFGS: 280 15:53:17 -902.169288 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0.000001 BFGS: 331 15:53:18 -902.169258 0.000002 BFGS: 332 15:53:18 -902.169334 0.000001 BFGS: 333 15:53:18 -902.169258 0.000002 BFGS: 334 15:53:18 -902.169344 0.000002 BFGS: 335 15:53:18 -902.169258 0.000002 BFGS: 336 15:53:18 -902.169334 0.000001 BFGS: 337 15:53:18 -902.169258 0.000002 BFGS: 338 15:53:18 -902.169338 0.000001 BFGS: 339 15:53:18 -902.169258 0.000002 BFGS: 340 15:53:18 -902.169333 0.000001 BFGS: 341 15:53:18 -902.169258 0.000002 BFGS: 342 15:53:18 -902.169344 0.000002 BFGS: 343 15:53:18 -902.169258 0.000002 BFGS: 344 15:53:18 -902.169339 0.000002 BFGS: 345 15:53:18 -902.169264 0.000002 BFGS: 346 15:53:18 -902.169334 0.000002 BFGS: 347 15:53:18 -902.169259 0.000002 BFGS: 348 15:53:18 -902.169330 0.000001 BFGS: 349 15:53:18 -902.169264 0.000002 BFGS: 350 15:53:18 -902.169334 0.000002 BFGS: 351 15:53:18 -902.169271 0.000002 BFGS: 352 15:53:18 -902.169311 0.000001 BFGS: 353 15:53:18 -902.169309 0.000000 BFGS: 354 15:53:18 -902.169298 0.000001 BFGS: 355 15:53:18 -902.169309 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-902.169306 0.000000 BFGS: 9985 15:58:50 -902.169300 0.000000 BFGS: 9986 15:58:50 -902.169314 0.000000 BFGS: 9987 15:58:51 -902.169301 0.000000 BFGS: 9988 15:58:51 -902.169314 0.000001 BFGS: 9989 15:58:51 -902.169322 0.000001 BFGS: 9990 15:58:51 -902.169306 0.000001 BFGS: 9991 15:58:51 -902.169301 0.000000 BFGS: 9992 15:58:51 -902.169309 0.000000 BFGS: 9993 15:58:51 -902.169308 0.000000 BFGS: 9994 15:58:51 -902.169301 0.000000 BFGS: 9995 15:58:51 -902.169340 0.000002 BFGS: 9996 15:58:51 -902.169300 0.000000 BFGS: 9997 15:58:51 -902.169300 0.000000 BFGS: 9998 15:58:51 -902.169306 0.000000 BFGS: 9999 15:58:51 -902.169300 0.000000 BFGS: 10000 15:58:51 -902.169314 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.213038605946596e-07 eV/Angstrom Maximum stress component: 3.7899875415853054e-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 = [[0.00000000e+00 1.00000000e+00 6.40733193e-01] [1.00000000e+00 1.00000000e+00 8.59266807e-01] [6.66666667e-01 3.33333333e-01 9.74066526e-01] [6.66666667e-01 3.33333333e-01 1.92600141e-01] [3.33333333e-01 6.66666667e-01 3.07399859e-01] [3.33333333e-01 6.66666667e-01 5.25933474e-01] [5.86195912e-18 6.80507453e-17 3.59266807e-01] [1.88614764e-17 0.00000000e+00 1.40733193e-01] [6.66666667e-01 3.33333333e-01 6.92600141e-01] [6.66666667e-01 3.33333333e-01 4.74066526e-01] [3.33333333e-01 6.66666667e-01 2.59334739e-02] [3.33333333e-01 6.66666667e-01 8.07399859e-01] [7.02042312e-01 0.00000000e+00 2.50000000e-01] [1.16077651e-13 7.02042312e-01 2.50000000e-01] [2.97957688e-01 2.97957688e-01 2.50000000e-01] [3.68708979e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.53756458e-02 5.83333333e-01] [9.64624354e-01 6.31291021e-01 5.83333333e-01] [3.53756458e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.68708979e-01 9.16666667e-01] [6.31291021e-01 9.64624354e-01 9.16666667e-01] [2.97957688e-01 1.00000000e+00 7.50000000e-01] [5.32150469e-14 2.97957688e-01 7.50000000e-01] [7.02042312e-01 7.02042312e-01 7.50000000e-01] [9.64624354e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.31291021e-01 8.33333333e-02] [3.68708979e-01 3.53756458e-02 8.33333333e-02] [6.31291021e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.64624354e-01 4.16666667e-01] [3.53756458e-02 3.68708979e-01 4.16666667e-01]] cellpar = Cell([[5.0634387035061375, 5.0172953596701993e-17, -7.412151719122959e-17], [-2.5317193517530696, 4.3850665477416575, -1.3969622362286296e-16], [2.5216496950297713e-16, -1.0991629984172976e-16, 13.359226212190173]]) forces = [[-1.08902048e-23 3.91409781e-24 -8.38483338e-08] [ 1.46132078e-23 -1.03625281e-23 8.38483338e-08] [-1.83362107e-23 1.03625281e-23 -8.38483338e-08] [ 9.02870331e-24 -2.00351735e-23 8.38483338e-08] [-1.06575171e-23 4.11561125e-24 -8.38483338e-08] [ 1.48458954e-23 -9.95950120e-24 8.38483338e-08] [ 1.83362107e-23 2.53433247e-24 8.38483338e-08] [-9.02870331e-24 2.00351735e-23 -8.38483338e-08] [ 1.83362107e-23 -3.91409781e-24 8.38483338e-08] [-1.46132078e-23 1.03625281e-23 -8.38483338e-08] [ 1.78708353e-23 2.73584592e-24 8.38483338e-08] [-8.33064026e-24 1.96321466e-23 -8.38483338e-08] [-2.21303861e-07 -1.83139468e-23 3.96145988e-22] [ 1.10651930e-07 -1.91654765e-07 3.20430728e-22] [ 1.10651930e-07 1.91654765e-07 -4.80832867e-22] [-2.21303861e-07 -8.64130137e-24 1.60402139e-22] [ 1.10651930e-07 -1.91654765e-07 8.46868795e-23] [ 1.10651930e-07 1.91654765e-07 -7.16576716e-22] [-2.21303861e-07 -1.75078930e-23 8.18208557e-23] [ 1.10651930e-07 -1.91654765e-07 2.41849445e-22] [ 1.10651930e-07 1.91654765e-07 -2.45089018e-22] [ 2.21303861e-07 8.64130137e-24 -4.74727271e-22] [-1.10651930e-07 1.91654765e-07 2.29638252e-22] [-1.10651930e-07 -1.91654765e-07 4.02251584e-22] [ 2.21303861e-07 -1.39282046e-23 -8.18208557e-23] [-1.10651930e-07 1.91654765e-07 -6.10559649e-24] [-1.10651930e-07 -1.91654765e-07 -1.47817397e-22] [ 2.21303861e-07 9.44735515e-24 -2.38983422e-22] [-1.10651930e-07 1.91654765e-07 -2.41849445e-22] [-1.10651930e-07 -1.91654765e-07 2.45089018e-22]] stress = [-1.59515817e-09 -1.59515817e-09 3.78998754e-08 -1.21895769e-22 -4.21656867e-23 -9.83063801e-25] energy per atom = -30.07231046202011 =============================================== ==== 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 15:58:52 -900.031791 1.654168 BFGS: 1 15:58:53 -900.615716 1.080659 BFGS: 2 15:58:53 -901.004912 1.238901 BFGS: 3 15:58:53 -901.063203 1.232458 BFGS: 4 15:58:53 -901.182770 1.193378 BFGS: 5 15:58:53 -901.298056 1.143238 BFGS: 6 15:58:53 -901.406913 1.086953 BFGS: 7 15:58:53 -901.510117 1.026742 BFGS: 8 15:58:53 -901.605048 0.963713 BFGS: 9 15:58:53 -901.693370 0.898783 BFGS: 10 15:58:53 -901.773215 0.832233 BFGS: 11 15:58:53 -901.845050 0.764382 BFGS: 12 15:58:53 -901.908372 0.695380 BFGS: 13 15:58:53 -901.963736 0.625413 BFGS: 14 15:58:53 -902.010857 0.554502 BFGS: 15 15:58:53 -902.049517 0.482769 BFGS: 16 15:58:53 -902.079376 0.410331 BFGS: 17 15:58:53 -902.101332 0.337405 BFGS: 18 15:58:53 -902.115777 0.264293 BFGS: 19 15:58:53 -902.122469 0.191743 BFGS: 20 15:58:53 -902.124563 0.157921 BFGS: 21 15:58:53 -902.126515 0.151890 BFGS: 22 15:58:53 -902.132695 0.159874 BFGS: 23 15:58:53 -902.140096 0.148718 BFGS: 24 15:58:54 -902.148618 0.119060 BFGS: 25 15:58:54 -902.158098 0.109310 BFGS: 26 15:58:54 -902.165472 0.076901 BFGS: 27 15:58:54 -902.167891 0.044842 BFGS: 28 15:58:54 -902.168886 0.022566 BFGS: 29 15:58:54 -902.169178 0.010230 BFGS: 30 15:58:54 -902.169351 0.004563 BFGS: 31 15:58:54 -902.169403 0.000981 BFGS: 32 15:58:54 -902.169404 0.000155 BFGS: 33 15:58:54 -902.169304 0.000031 BFGS: 34 15:58:54 -902.169296 0.000017 BFGS: 35 15:58:54 -902.169291 0.000009 BFGS: 36 15:58:54 -902.169377 0.000004 BFGS: 37 15:58:54 -902.169332 0.000006 BFGS: 38 15:58:54 -902.169283 0.000002 BFGS: 39 15:58:54 -902.169281 0.000003 BFGS: 40 15:58:54 -902.169308 0.000002 BFGS: 41 15:58:54 -902.169340 0.000622 BFGS: 42 15:58:54 -902.169360 0.000003 BFGS: 43 15:58:54 -902.169301 0.000004 BFGS: 44 15:58:54 -902.169347 0.000002 BFGS: 45 15:58:54 -902.169347 0.000001 BFGS: 46 15:58:54 -902.169303 0.000002 BFGS: 47 15:58:54 -902.169312 0.000001 BFGS: 48 15:58:54 -902.169268 0.000001 BFGS: 49 15:58:54 -902.169351 0.000002 BFGS: 50 15:58:54 -902.169306 0.000039 BFGS: 51 15:58:54 -902.169270 0.000002 BFGS: 52 15:58:54 -902.169338 0.000002 BFGS: 53 15:58:54 -902.169342 0.000002 BFGS: 54 15:58:54 -902.169371 0.000002 BFGS: 55 15:58:54 -902.169304 0.000002 BFGS: 56 15:58:54 -902.169354 0.000001 BFGS: 57 15:58:54 -902.169366 0.000002 BFGS: 58 15:58:54 -902.169354 0.000002 BFGS: 59 15:58:54 -902.169423 0.000004 BFGS: 60 15:58:54 -902.169360 0.000002 BFGS: 61 15:58:54 -902.169278 0.000003 BFGS: 62 15:58:54 -902.169327 0.000002 BFGS: 63 15:58:55 -902.169323 0.000001 BFGS: 64 15:58:55 -902.169311 0.000002 BFGS: 65 15:58:55 -902.169328 0.000001 BFGS: 66 15:58:55 -902.169325 0.000001 BFGS: 67 15:58:55 -902.169325 0.000001 BFGS: 68 15:58:55 -902.169322 0.000001 BFGS: 69 15:58:55 -902.169319 0.000001 BFGS: 70 15:58:55 -902.169316 0.000000 BFGS: 71 15:58:55 -902.169324 0.000001 BFGS: 72 15:58:55 -902.169319 0.000000 BFGS: 73 15:58:55 -902.169319 0.000001 BFGS: 74 15:58:55 -902.169322 0.000001 BFGS: 75 15:58:55 -902.169319 0.000000 BFGS: 76 15:58:55 -902.169316 0.000000 BFGS: 77 15:58:55 -902.169324 0.000001 BFGS: 78 15:58:55 -902.169316 0.000000 BFGS: 79 15:58:55 -902.169316 0.000000 BFGS: 80 15:58:55 -902.169316 0.000000 BFGS: 81 15:58:55 -902.169317 0.000000 BFGS: 82 15:58:55 -902.169323 0.000001 BFGS: 83 15:58:55 -902.169317 0.000000 BFGS: 84 15:58:55 -902.169317 0.000000 BFGS: 85 15:58:55 -902.169317 0.000000 BFGS: 86 15:58:55 -902.169317 0.000000 BFGS: 87 15:58:55 -902.169317 0.000000 BFGS: 88 15:58:55 -902.169317 0.000000 BFGS: 89 15:58:55 -902.169327 0.000001 BFGS: 90 15:58:55 -902.169317 0.000000 BFGS: 91 15:58:55 -902.169317 0.000000 BFGS: 92 15:58:55 -902.169317 0.000000 BFGS: 93 15:58:55 -902.169317 0.000000 BFGS: 94 15:58:55 -902.169316 0.000000 BFGS: 95 15:58:55 -902.169316 0.000000 BFGS: 96 15:58:55 -902.169316 0.000000 BFGS: 97 15:58:55 -902.169316 0.000000 BFGS: 98 15:58:55 -902.169316 0.000000 BFGS: 99 15:58:55 -902.169321 0.000001 BFGS: 100 15:58:55 -902.169316 0.000000 BFGS: 101 15:58:55 -902.169316 0.000000 BFGS: 102 15:58:55 -902.169316 0.000000 BFGS: 103 15:58:55 -902.169316 0.000000 BFGS: 104 15:58:55 -902.169316 0.000000 BFGS: 105 15:58:55 -902.169311 0.000000 BFGS: 106 15:58:55 -902.169316 0.000000 BFGS: 107 15:58:55 -902.169316 0.000000 BFGS: 108 15:58:55 -902.169316 0.000000 BFGS: 109 15:58:55 -902.169311 0.000000 BFGS: 110 15:58:55 -902.169315 0.000000 BFGS: 111 15:58:55 -902.169315 0.000000 BFGS: 112 15:58:55 -902.169311 0.000000 BFGS: 113 15:58:55 -902.169315 0.000000 BFGS: 114 15:58:55 -902.169309 0.000000 BFGS: 115 15:58:55 -902.169298 0.000001 BFGS: 116 15:58:55 -902.169321 0.000001 BFGS: 117 15:58:55 -902.169299 0.000001 BFGS: 118 15:58:55 -902.169315 0.000001 BFGS: 119 15:58:55 -902.169316 0.000000 BFGS: 120 15:58:55 -902.169315 0.000000 BFGS: 121 15:58:55 -902.169315 0.000000 BFGS: 122 15:58:55 -902.169311 0.000000 BFGS: 123 15:58:55 -902.169315 0.000000 BFGS: 124 15:58:55 -902.169311 0.000000 BFGS: 125 15:58:55 -902.169315 0.000000 BFGS: 126 15:58:55 -902.169309 0.000000 BFGS: 127 15:58:55 -902.169298 0.000001 BFGS: 128 15:58:55 -902.169316 0.000001 BFGS: 129 15:58:55 -902.169315 0.000000 BFGS: 130 15:58:55 -902.169311 0.000000 BFGS: 131 15:58:55 -902.169315 0.000000 BFGS: 132 15:58:55 -902.169309 0.000000 BFGS: 133 15:58:56 -902.169298 0.000001 BFGS: 134 15:58:56 -902.169316 0.000001 BFGS: 135 15:58:56 -902.169315 0.000000 BFGS: 136 15:58:56 -902.169311 0.000000 BFGS: 137 15:58:56 -902.169315 0.000000 BFGS: 138 15:58:56 -902.169309 0.000000 BFGS: 139 15:58:56 -902.169298 0.000001 BFGS: 140 15:58:56 -902.169316 0.000001 BFGS: 141 15:58:56 -902.169315 0.000000 BFGS: 142 15:58:56 -902.169311 0.000000 BFGS: 143 15:58:56 -902.169298 0.000001 BFGS: 144 15:58:56 -902.169322 0.000001 BFGS: 145 15:58:56 -902.169298 0.000001 BFGS: 146 15:58:56 -902.169322 0.000001 BFGS: 147 15:58:56 -902.169298 0.000001 BFGS: 148 15:58:56 -902.169316 0.000001 BFGS: 149 15:58:56 -902.169298 0.000001 BFGS: 150 15:58:56 -902.169322 0.000001 BFGS: 151 15:58:56 -902.169298 0.000001 BFGS: 152 15:58:56 -902.169322 0.000001 BFGS: 153 15:58:56 -902.169298 0.000001 BFGS: 154 15:58:56 -902.169317 0.000001 BFGS: 155 15:58:56 -902.169298 0.000001 BFGS: 156 15:58:56 -902.169322 0.000001 BFGS: 157 15:58:56 -902.169298 0.000001 BFGS: 158 15:58:56 -902.169323 0.000001 BFGS: 159 15:58:56 -902.169298 0.000001 BFGS: 160 15:58:56 -902.169316 0.000001 BFGS: 161 15:58:56 -902.169315 0.000000 BFGS: 162 15:58:56 -902.169311 0.000000 BFGS: 163 15:58:56 -902.169298 0.000001 BFGS: 164 15:58:56 -902.169322 0.000001 BFGS: 165 15:58:56 -902.169298 0.000001 BFGS: 166 15:58:56 -902.169317 0.000001 BFGS: 167 15:58:56 -902.169315 0.000000 BFGS: 168 15:58:56 -902.169311 0.000000 BFGS: 169 15:58:56 -902.169298 0.000001 BFGS: 170 15:58:56 -902.169322 0.000001 BFGS: 171 15:58:56 -902.169298 0.000001 BFGS: 172 15:58:56 -902.169323 0.000001 BFGS: 173 15:58:56 -902.169298 0.000001 BFGS: 174 15:58:56 -902.169316 0.000001 BFGS: 175 15:58:56 -902.169315 0.000000 BFGS: 176 15:58:56 -902.169311 0.000000 BFGS: 177 15:58:56 -902.169298 0.000001 BFGS: 178 15:58:56 -902.169322 0.000001 BFGS: 179 15:58:56 -902.169298 0.000001 BFGS: 180 15:58:56 -902.169316 0.000001 BFGS: 181 15:58:56 -902.169309 0.000000 BFGS: 182 15:58:56 -902.169298 0.000001 BFGS: 183 15:58:56 -902.169316 0.000001 BFGS: 184 15:58:56 -902.169315 0.000000 BFGS: 185 15:58:56 -902.169311 0.000000 BFGS: 186 15:58:56 -902.169315 0.000000 BFGS: 187 15:58:57 -902.169311 0.000000 BFGS: 188 15:58:57 -902.169298 0.000001 BFGS: 189 15:58:57 -902.169322 0.000001 BFGS: 190 15:58:57 -902.169298 0.000001 BFGS: 191 15:58:57 -902.169316 0.000001 BFGS: 192 15:58:57 -902.169315 0.000000 BFGS: 193 15:58:57 -902.169311 0.000000 BFGS: 194 15:58:57 -902.169298 0.000001 BFGS: 195 15:58:57 -902.169322 0.000001 BFGS: 196 15:58:57 -902.169298 0.000001 BFGS: 197 15:58:57 -902.169322 0.000001 BFGS: 198 15:58:57 -902.169298 0.000001 BFGS: 199 15:58:57 -902.169316 0.000001 BFGS: 200 15:58:57 -902.169315 0.000000 BFGS: 201 15:58:57 -902.169311 0.000000 BFGS: 202 15:58:57 -902.169298 0.000001 BFGS: 203 15:58:57 -902.169322 0.000001 BFGS: 204 15:58:57 -902.169298 0.000001 BFGS: 205 15:58:57 -902.169316 0.000001 BFGS: 206 15:58:57 -902.169311 0.000000 BFGS: 207 15:58:57 -902.169298 0.000001 BFGS: 208 15:58:57 -902.169322 0.000001 BFGS: 209 15:58:57 -902.169298 0.000001 BFGS: 210 15:58:57 -902.169316 0.000001 BFGS: 211 15:58:57 -902.169315 0.000000 BFGS: 212 15:58:57 -902.169311 0.000000 BFGS: 213 15:58:58 -902.169315 0.000000 BFGS: 214 15:58:58 -902.169311 0.000000 BFGS: 215 15:58:58 -902.169298 0.000001 BFGS: 216 15:58:58 -902.169322 0.000001 BFGS: 217 15:58:58 -902.169298 0.000001 BFGS: 218 15:58:58 -902.169316 0.000001 BFGS: 219 15:58:58 -902.169309 0.000000 BFGS: 220 15:58:58 -902.169298 0.000001 BFGS: 221 15:58:58 -902.169316 0.000001 BFGS: 222 15:58:58 -902.169315 0.000000 BFGS: 223 15:58:58 -902.169311 0.000000 BFGS: 224 15:58:58 -902.169315 0.000000 BFGS: 225 15:58:58 -902.169311 0.000000 BFGS: 226 15:58:58 -902.169298 0.000001 BFGS: 227 15:58:58 -902.169322 0.000001 BFGS: 228 15:58:58 -902.169298 0.000001 BFGS: 229 15:58:58 -902.169316 0.000001 BFGS: 230 15:58:58 -902.169315 0.000000 BFGS: 231 15:58:58 -902.169311 0.000000 BFGS: 232 15:58:58 -902.169298 0.000001 BFGS: 233 15:58:58 -902.169322 0.000001 BFGS: 234 15:58:58 -902.169298 0.000001 BFGS: 235 15:58:58 -902.169316 0.000001 BFGS: 236 15:58:58 -902.169309 0.000000 BFGS: 237 15:58:58 -902.169298 0.000001 BFGS: 238 15:58:58 -902.169316 0.000001 BFGS: 239 15:58:58 -902.169315 0.000000 BFGS: 240 15:58:58 -902.169311 0.000000 BFGS: 241 15:58:59 -902.169315 0.000000 BFGS: 242 15:58:59 -902.169311 0.000000 BFGS: 243 15:58:59 -902.169298 0.000001 BFGS: 244 15:58:59 -902.169322 0.000001 BFGS: 245 15:58:59 -902.169298 0.000001 BFGS: 246 15:58:59 -902.169316 0.000001 BFGS: 247 15:58:59 -902.169309 0.000000 BFGS: 248 15:58:59 -902.169298 0.000001 BFGS: 249 15:58:59 -902.169317 0.000001 BFGS: 250 15:58:59 -902.169315 0.000000 BFGS: 251 15:58:59 -902.169311 0.000000 BFGS: 252 15:58:59 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9981 16:03:20 -902.169315 0.000000 BFGS: 9982 16:03:20 -902.169311 0.000000 BFGS: 9983 16:03:20 -902.169315 0.000000 BFGS: 9984 16:03:20 -902.169311 0.000000 BFGS: 9985 16:03:20 -902.169298 0.000001 BFGS: 9986 16:03:20 -902.169322 0.000001 BFGS: 9987 16:03:21 -902.169298 0.000001 BFGS: 9988 16:03:21 -902.169316 0.000001 BFGS: 9989 16:03:21 -902.169315 0.000000 BFGS: 9990 16:03:21 -902.169311 0.000000 BFGS: 9991 16:03:21 -902.169298 0.000001 BFGS: 9992 16:03:21 -902.169322 0.000001 BFGS: 9993 16:03:21 -902.169298 0.000001 BFGS: 9994 16:03:21 -902.169316 0.000001 BFGS: 9995 16:03:21 -902.169309 0.000000 BFGS: 9996 16:03:21 -902.169298 0.000001 BFGS: 9997 16:03:21 -902.169316 0.000001 BFGS: 9998 16:03:21 -902.169315 0.000000 BFGS: 9999 16:03:21 -902.169311 0.000000 BFGS: 10000 16:03:21 -902.169315 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.278250723787035e-07 eV/Angstrom Maximum stress component: 2.5303453334641112e-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 = [[8.02371886e-32 3.92688040e-31 6.40733193e-01] [1.82225141e-31 2.02763106e-31 8.59266807e-01] [6.66666667e-01 3.33333333e-01 9.74066526e-01] [6.66666667e-01 3.33333333e-01 1.92600141e-01] [3.33333333e-01 6.66666667e-01 3.07399859e-01] [3.33333333e-01 6.66666667e-01 5.25933474e-01] [0.00000000e+00 9.95631504e-17 3.59266807e-01] [0.00000000e+00 2.71154755e-31 1.40733193e-01] [6.66666667e-01 3.33333333e-01 6.92600141e-01] [6.66666667e-01 3.33333333e-01 4.74066526e-01] [3.33333333e-01 6.66666667e-01 2.59334741e-02] [3.33333333e-01 6.66666667e-01 8.07399859e-01] [7.02042313e-01 3.15723639e-31 2.50000000e-01] [1.00000000e+00 7.02042313e-01 2.50000000e-01] [2.97957687e-01 2.97957687e-01 2.50000000e-01] [3.68708980e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.53756464e-02 5.83333333e-01] [9.64624354e-01 6.31291020e-01 5.83333333e-01] [3.53756464e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.68708980e-01 9.16666667e-01] [6.31291020e-01 9.64624354e-01 9.16666667e-01] [2.97957687e-01 5.08474972e-32 7.50000000e-01] [1.00000000e+00 2.97957687e-01 7.50000000e-01] [7.02042313e-01 7.02042313e-01 7.50000000e-01] [9.64624354e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.31291020e-01 8.33333333e-02] [3.68708980e-01 3.53756464e-02 8.33333333e-02] [6.31291020e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.64624354e-01 4.16666667e-01] [3.53756464e-02 3.68708980e-01 4.16666667e-01]] cellpar = Cell([[5.063438685145566, 3.4551289934518724e-18, 2.185335241486646e-31], [-2.531719342572783, 4.385066531840933, 4.285846789347072e-31], [5.621750289989403e-31, 6.426837050407784e-32, 13.359226824647795]]) forces = [[-5.58450442e-24 3.22421513e-24 1.27825072e-07] [ 7.44600589e-24 -1.28968605e-23 -1.27825072e-07] [-1.11690088e-23 1.28968605e-23 1.27825072e-07] [-5.66735832e-39 -6.44843026e-24 -1.27825072e-07] [-5.00278521e-24 2.82118824e-24 1.27825072e-07] [ 6.74794284e-24 -1.24938336e-23 -1.27825072e-07] [ 1.11690088e-23 -1.28968605e-23 -1.27825072e-07] [ 5.66735832e-39 6.44843026e-24 1.27825072e-07] [ 5.58450442e-24 -3.22421513e-24 -1.27825072e-07] [-7.44600589e-24 1.28968605e-23 1.27825072e-07] [ 1.05872896e-23 -1.24938336e-23 -1.27825072e-07] [ 6.98063052e-25 6.04540337e-24 1.27825072e-07] [ 7.90483094e-08 1.45629081e-23 -7.85812866e-23] [-3.95241547e-08 6.84578441e-08 5.50069006e-22] [-3.95241547e-08 -6.84578441e-08 -7.85812866e-23] [ 7.90483094e-08 -1.28429205e-23 -1.57162573e-22] [-3.95241547e-08 6.84578441e-08 -1.57162573e-22] [-3.95241547e-08 -6.84578441e-08 -1.01025416e-38] [ 7.90483094e-08 1.66604761e-24 -2.35743860e-22] [-3.95241547e-08 6.84578441e-08 -2.35743860e-22] [-3.95241547e-08 -6.84578441e-08 7.85812866e-23] [-7.90483094e-08 -5.39400440e-26 -4.71487720e-22] [ 3.95241547e-08 -6.84578441e-08 -4.71487720e-22] [ 3.95241547e-08 6.84578441e-08 6.28650293e-22] [-7.90483094e-08 -1.66604761e-24 -2.35743860e-22] [ 3.95241547e-08 -6.84578441e-08 2.35743860e-22] [ 3.95241547e-08 6.84578441e-08 2.35743860e-22] [-7.90483094e-08 -1.66604761e-24 3.92906433e-22] [ 3.95241547e-08 -6.84578441e-08 3.92906433e-22] [ 3.95241547e-08 6.84578441e-08 3.92906433e-22]] stress = [ 2.28955443e-08 2.28955443e-08 2.53034533e-08 -1.76411644e-37 -6.20530628e-38 3.20756010e-24] energy per atom = -30.07231050839808 =============================================== ==== 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 16:03:22 -879.903621 11.544903 BFGS: 1 16:03:22 -886.539776 8.960356 BFGS: 2 16:03:22 -891.919220 6.632841 BFGS: 3 16:03:22 -895.986364 4.506705 BFGS: 4 16:03:22 -898.707124 2.541259 BFGS: 5 16:03:22 -899.896322 1.914428 BFGS: 6 16:03:22 -900.304407 1.624089 BFGS: 7 16:03:22 -900.463872 1.433266 BFGS: 8 16:03:22 -900.589026 1.301566 BFGS: 9 16:03:22 -900.715504 1.198471 BFGS: 10 16:03:22 -900.843561 1.111743 BFGS: 11 16:03:22 -900.971982 1.035582 BFGS: 12 16:03:22 -901.098704 0.966896 BFGS: 13 16:03:22 -901.220777 0.903674 BFGS: 14 16:03:22 -901.337453 0.844681 BFGS: 15 16:03:22 -901.446560 0.788795 BFGS: 16 16:03:22 -901.547202 0.735505 BFGS: 17 16:03:22 -901.639361 0.684337 BFGS: 18 16:03:22 -901.721951 0.634936 BFGS: 19 16:03:22 -901.795957 0.587010 BFGS: 20 16:03:22 -901.859837 0.540428 BFGS: 21 16:03:22 -901.913980 0.495108 BFGS: 22 16:03:23 -901.959257 0.450907 BFGS: 23 16:03:23 -901.995813 0.407842 BFGS: 24 16:03:23 -902.023193 0.365802 BFGS: 25 16:03:23 -902.043265 0.324953 BFGS: 26 16:03:23 -902.055798 0.285542 BFGS: 27 16:03:23 -902.063397 0.247731 BFGS: 28 16:03:23 -902.066757 0.223422 BFGS: 29 16:03:23 -902.073346 0.232295 BFGS: 30 16:03:23 -902.082052 0.238874 BFGS: 31 16:03:23 -902.093138 0.231814 BFGS: 32 16:03:23 -902.107404 0.213400 BFGS: 33 16:03:23 -902.121672 0.185343 BFGS: 34 16:03:23 -902.135553 0.153504 BFGS: 35 16:03:24 -902.148591 0.138487 BFGS: 36 16:03:24 -902.158909 0.112087 BFGS: 37 16:03:24 -902.166687 0.071768 BFGS: 38 16:03:24 -902.168708 0.033245 BFGS: 39 16:03:24 -902.169818 0.018180 BFGS: 40 16:03:24 -902.169397 0.007133 BFGS: 41 16:03:24 -902.169200 0.002039 BFGS: 42 16:03:24 -902.169267 0.001001 BFGS: 43 16:03:24 -902.169316 0.000322 BFGS: 44 16:03:24 -902.169367 0.000092 BFGS: 45 16:03:24 -902.169303 0.000032 BFGS: 46 16:03:24 -902.169328 0.000010 BFGS: 47 16:03:24 -902.169342 0.000003 BFGS: 48 16:03:24 -902.169284 0.000002 BFGS: 49 16:03:24 -902.169334 0.000002 BFGS: 50 16:03:25 -902.169295 0.000002 BFGS: 51 16:03:25 -902.169300 0.000001 BFGS: 52 16:03:25 -902.169380 0.000002 BFGS: 53 16:03:25 -902.169357 0.000001 BFGS: 54 16:03:25 -902.169295 0.000004 BFGS: 55 16:03:25 -902.169297 0.000002 BFGS: 56 16:03:25 -902.169371 0.000002 BFGS: 57 16:03:25 -902.169329 0.000001 BFGS: 58 16:03:25 -902.169300 0.000002 BFGS: 59 16:03:25 -902.169349 0.000001 BFGS: 60 16:03:25 -902.169351 0.000001 BFGS: 61 16:03:25 -902.169297 0.000002 BFGS: 62 16:03:25 -902.169307 0.000001 BFGS: 63 16:03:25 -902.169363 0.000001 BFGS: 64 16:03:25 -902.169308 0.000001 BFGS: 65 16:03:25 -902.169350 0.000001 BFGS: 66 16:03:25 -902.169308 0.000001 BFGS: 67 16:03:25 -902.169317 0.000001 BFGS: 68 16:03:25 -902.169353 0.000001 BFGS: 69 16:03:26 -902.169283 0.000002 BFGS: 70 16:03:26 -902.169374 0.000002 BFGS: 71 16:03:26 -902.169369 0.000001 BFGS: 72 16:03:26 -902.169309 0.000001 BFGS: 73 16:03:26 -902.169368 0.000001 BFGS: 74 16:03:26 -902.169283 0.000002 BFGS: 75 16:03:26 -902.169371 0.000001 BFGS: 76 16:03:26 -902.169283 0.000002 BFGS: 77 16:03:26 -902.169371 0.000001 BFGS: 78 16:03:26 -902.169283 0.000002 BFGS: 79 16:03:26 -902.169371 0.000001 BFGS: 80 16:03:26 -902.169283 0.000002 BFGS: 81 16:03:26 -902.169354 0.000001 BFGS: 82 16:03:26 -902.169351 0.000001 BFGS: 83 16:03:26 -902.169284 0.000002 BFGS: 84 16:03:26 -902.169371 0.000001 BFGS: 85 16:03:26 -902.169284 0.000002 BFGS: 86 16:03:26 -902.169371 0.000001 BFGS: 87 16:03:26 -902.169284 0.000002 BFGS: 88 16:03:27 -902.169371 0.000001 BFGS: 89 16:03:27 -902.169307 0.000001 BFGS: 90 16:03:27 -902.169368 0.000001 BFGS: 91 16:03:27 -902.169285 0.000002 BFGS: 92 16:03:27 -902.169369 0.000001 BFGS: 93 16:03:27 -902.169285 0.000001 BFGS: 94 16:03:27 -902.169368 0.000001 BFGS: 95 16:03:27 -902.169286 0.000001 BFGS: 96 16:03:27 -902.169369 0.000001 BFGS: 97 16:03:27 -902.169309 0.000001 BFGS: 98 16:03:27 -902.169345 0.000001 BFGS: 99 16:03:27 -902.169309 0.000001 BFGS: 100 16:03:27 -902.169351 0.000001 BFGS: 101 16:03:27 -902.169284 0.000002 BFGS: 102 16:03:27 -902.169371 0.000001 BFGS: 103 16:03:27 -902.169284 0.000002 BFGS: 104 16:03:27 -902.169371 0.000001 BFGS: 105 16:03:27 -902.169284 0.000002 BFGS: 106 16:03:27 -902.169371 0.000001 BFGS: 107 16:03:27 -902.169307 0.000001 BFGS: 108 16:03:28 -902.169368 0.000001 BFGS: 109 16:03:28 -902.169285 0.000002 BFGS: 110 16:03:28 -902.169369 0.000001 BFGS: 111 16:03:28 -902.169285 0.000001 BFGS: 112 16:03:28 -902.169368 0.000001 BFGS: 113 16:03:28 -902.169286 0.000001 BFGS: 114 16:03:28 -902.169369 0.000001 BFGS: 115 16:03:28 -902.169309 0.000001 BFGS: 116 16:03:28 -902.169345 0.000001 BFGS: 117 16:03:28 -902.169309 0.000001 BFGS: 118 16:03:28 -902.169369 0.000001 BFGS: 119 16:03:28 -902.169283 0.000002 BFGS: 120 16:03:28 -902.169354 0.000001 BFGS: 121 16:03:28 -902.169284 0.000002 BFGS: 122 16:03:28 -902.169371 0.000001 BFGS: 123 16:03:28 -902.169284 0.000002 BFGS: 124 16:03:28 -902.169371 0.000001 BFGS: 125 16:03:28 -902.169307 0.000001 BFGS: 126 16:03:28 -902.169368 0.000001 BFGS: 127 16:03:29 -902.169285 0.000002 BFGS: 128 16:03:29 -902.169369 0.000001 BFGS: 129 16:03:29 -902.169285 0.000001 BFGS: 130 16:03:29 -902.169368 0.000001 BFGS: 131 16:03:29 -902.169286 0.000001 BFGS: 132 16:03:29 -902.169369 0.000001 BFGS: 133 16:03:29 -902.169286 0.000001 BFGS: 134 16:03:29 -902.169369 0.000001 BFGS: 135 16:03:29 -902.169309 0.000001 BFGS: 136 16:03:29 -902.169369 0.000001 BFGS: 137 16:03:29 -902.169283 0.000002 BFGS: 138 16:03:29 -902.169371 0.000001 BFGS: 139 16:03:29 -902.169283 0.000002 BFGS: 140 16:03:29 -902.169354 0.000001 BFGS: 141 16:03:29 -902.169284 0.000002 BFGS: 142 16:03:29 -902.169371 0.000001 BFGS: 143 16:03:30 -902.169307 0.000001 BFGS: 144 16:03:30 -902.169368 0.000001 BFGS: 145 16:03:30 -902.169285 0.000002 BFGS: 146 16:03:30 -902.169369 0.000001 BFGS: 147 16:03:30 -902.169286 0.000001 BFGS: 148 16:03:30 -902.169368 0.000001 BFGS: 149 16:03:30 -902.169286 0.000001 BFGS: 150 16:03:30 -902.169369 0.000001 BFGS: 151 16:03:30 -902.169286 0.000001 BFGS: 152 16:03:30 -902.169369 0.000001 BFGS: 153 16:03:30 -902.169309 0.000001 BFGS: 154 16:03:30 -902.169369 0.000001 BFGS: 155 16:03:31 -902.169283 0.000002 BFGS: 156 16:03:31 -902.169371 0.000001 BFGS: 157 16:03:31 -902.169283 0.000002 BFGS: 158 16:03:31 -902.169371 0.000002 BFGS: 159 16:03:31 -902.169283 0.000002 BFGS: 160 16:03:31 -902.169354 0.000001 BFGS: 161 16:03:31 -902.169308 0.000001 BFGS: 162 16:03:31 -902.169368 0.000001 BFGS: 163 16:03:31 -902.169286 0.000001 BFGS: 164 16:03:31 -902.169369 0.000001 BFGS: 165 16:03:31 -902.169286 0.000001 BFGS: 166 16:03:31 -902.169368 0.000001 BFGS: 167 16:03:31 -902.169286 0.000001 BFGS: 168 16:03:31 -902.169369 0.000001 BFGS: 169 16:03:32 -902.169286 0.000001 BFGS: 170 16:03:32 -902.169369 0.000001 BFGS: 171 16:03:32 -902.169309 0.000001 BFGS: 172 16:03:32 -902.169369 0.000001 BFGS: 173 16:03:32 -902.169283 0.000002 BFGS: 174 16:03:32 -902.169371 0.000001 BFGS: 175 16:03:32 -902.169283 0.000002 BFGS: 176 16:03:32 -902.169371 0.000001 BFGS: 177 16:03:32 -902.169283 0.000002 BFGS: 178 16:03:32 -902.169371 0.000001 BFGS: 179 16:03:32 -902.169306 0.000001 BFGS: 180 16:03:32 -902.169341 0.000001 BFGS: 181 16:03:32 -902.169301 0.000001 BFGS: 182 16:03:32 -902.169354 0.000001 BFGS: 183 16:03:33 -902.169284 0.000002 BFGS: 184 16:03:33 -902.169371 0.000001 BFGS: 185 16:03:33 -902.169284 0.000002 BFGS: 186 16:03:33 -902.169371 0.000001 BFGS: 187 16:03:33 -902.169307 0.000001 BFGS: 188 16:03:33 -902.169369 0.000001 BFGS: 189 16:03:33 -902.169285 0.000002 BFGS: 190 16:03:33 -902.169369 0.000001 BFGS: 191 16:03:33 -902.169285 0.000001 BFGS: 192 16:03:33 -902.169368 0.000001 BFGS: 193 16:03:33 -902.169286 0.000001 BFGS: 194 16:03:33 -902.169369 0.000001 BFGS: 195 16:03:34 -902.169309 0.000001 BFGS: 196 16:03:34 -902.169345 0.000001 BFGS: 197 16:03:34 -902.169310 0.000001 BFGS: 198 16:03:34 -902.169369 0.000001 BFGS: 199 16:03:34 -902.169283 0.000002 BFGS: 200 16:03:34 -902.169354 0.000001 BFGS: 201 16:03:34 -902.169284 0.000002 BFGS: 202 16:03:34 -902.169371 0.000001 BFGS: 203 16:03:34 -902.169284 0.000002 BFGS: 204 16:03:34 -902.169371 0.000001 BFGS: 205 16:03:34 -902.169307 0.000001 BFGS: 206 16:03:34 -902.169368 0.000001 BFGS: 207 16:03:35 -902.169285 0.000002 BFGS: 208 16:03:35 -902.169369 0.000001 BFGS: 209 16:03:35 -902.169286 0.000001 BFGS: 210 16:03:35 -902.169368 0.000001 BFGS: 211 16:03:35 -902.169286 0.000001 BFGS: 212 16:03:35 -902.169369 0.000001 BFGS: 213 16:03:35 -902.169286 0.000001 BFGS: 214 16:03:35 -902.169369 0.000001 BFGS: 215 16:03:35 -902.169309 0.000001 BFGS: 216 16:03:35 -902.169369 0.000001 BFGS: 217 16:03:35 -902.169283 0.000002 BFGS: 218 16:03:35 -902.169354 0.000001 BFGS: 219 16:03:35 -902.169284 0.000002 BFGS: 220 16:03:35 -902.169371 0.000001 BFGS: 221 16:03:35 -902.169284 0.000002 BFGS: 222 16:03:35 -902.169371 0.000001 BFGS: 223 16:03:36 -902.169307 0.000001 BFGS: 224 16:03:36 -902.169368 0.000001 BFGS: 225 16:03:36 -902.169285 0.000002 BFGS: 226 16:03:36 -902.169369 0.000001 BFGS: 227 16:03:36 -902.169286 0.000001 BFGS: 228 16:03:36 -902.169368 0.000001 BFGS: 229 16:03:36 -902.169286 0.000001 BFGS: 230 16:03:36 -902.169369 0.000001 BFGS: 231 16:03:36 -902.169286 0.000001 BFGS: 232 16:03:36 -902.169369 0.000001 BFGS: 233 16:03:36 -902.169309 0.000001 BFGS: 234 16:03:36 -902.169369 0.000001 BFGS: 235 16:03:37 -902.169283 0.000002 BFGS: 236 16:03:37 -902.169371 0.000001 BFGS: 237 16:03:37 -902.169283 0.000002 BFGS: 238 16:03:37 -902.169354 0.000001 BFGS: 239 16:03:37 -902.169284 0.000002 BFGS: 240 16:03:37 -902.169371 0.000001 BFGS: 241 16:03:37 -902.169307 0.000001 BFGS: 242 16:03:37 -902.169368 0.000001 BFGS: 243 16:03:37 -902.169285 0.000002 BFGS: 244 16:03:37 -902.169369 0.000001 BFGS: 245 16:03:37 -902.169286 0.000001 BFGS: 246 16:03:37 -902.169368 0.000001 BFGS: 247 16:03:37 -902.169286 0.000001 BFGS: 248 16:03:37 -902.169369 0.000001 BFGS: 249 16:03:38 -902.169286 0.000001 BFGS: 250 16:03:38 -902.169369 0.000001 BFGS: 251 16:03:38 -902.169309 0.000001 BFGS: 252 16:03:38 -902.169369 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-902.169369 0.000001 BFGS: 9763 16:08:51 -902.169286 0.000001 BFGS: 9764 16:08:51 -902.169369 0.000001 BFGS: 9765 16:08:51 -902.169309 0.000001 BFGS: 9766 16:08:51 -902.169369 0.000001 BFGS: 9767 16:08:51 -902.169283 0.000002 BFGS: 9768 16:08:51 -902.169354 0.000001 BFGS: 9769 16:08:51 -902.169284 0.000002 BFGS: 9770 16:08:51 -902.169371 0.000001 BFGS: 9771 16:08:51 -902.169284 0.000002 BFGS: 9772 16:08:51 -902.169371 0.000001 BFGS: 9773 16:08:51 -902.169307 0.000001 BFGS: 9774 16:08:51 -902.169368 0.000001 BFGS: 9775 16:08:51 -902.169285 0.000002 BFGS: 9776 16:08:52 -902.169369 0.000001 BFGS: 9777 16:08:52 -902.169286 0.000001 BFGS: 9778 16:08:52 -902.169368 0.000001 BFGS: 9779 16:08:52 -902.169286 0.000001 BFGS: 9780 16:08:52 -902.169369 0.000001 BFGS: 9781 16:08:52 -902.169286 0.000001 BFGS: 9782 16:08:52 -902.169369 0.000001 BFGS: 9783 16:08:52 -902.169309 0.000001 BFGS: 9784 16:08:52 -902.169369 0.000001 BFGS: 9785 16:08:52 -902.169283 0.000002 BFGS: 9786 16:08:52 -902.169371 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-902.169307 0.000001 BFGS: 9836 16:08:54 -902.169369 0.000001 BFGS: 9837 16:08:54 -902.169285 0.000002 BFGS: 9838 16:08:54 -902.169369 0.000001 BFGS: 9839 16:08:54 -902.169285 0.000001 BFGS: 9840 16:08:54 -902.169368 0.000001 BFGS: 9841 16:08:54 -902.169286 0.000001 BFGS: 9842 16:08:54 -902.169369 0.000001 BFGS: 9843 16:08:54 -902.169309 0.000001 BFGS: 9844 16:08:54 -902.169345 0.000001 BFGS: 9845 16:08:54 -902.169310 0.000001 BFGS: 9846 16:08:54 -902.169369 0.000001 BFGS: 9847 16:08:54 -902.169283 0.000002 BFGS: 9848 16:08:54 -902.169354 0.000001 BFGS: 9849 16:08:54 -902.169284 0.000002 BFGS: 9850 16:08:54 -902.169371 0.000001 BFGS: 9851 16:08:55 -902.169284 0.000002 BFGS: 9852 16:08:55 -902.169371 0.000001 BFGS: 9853 16:08:55 -902.169307 0.000001 BFGS: 9854 16:08:55 -902.169368 0.000001 BFGS: 9855 16:08:55 -902.169285 0.000002 BFGS: 9856 16:08:55 -902.169369 0.000001 BFGS: 9857 16:08:55 -902.169286 0.000001 BFGS: 9858 16:08:55 -902.169368 0.000001 BFGS: 9859 16:08:55 -902.169286 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-902.169368 0.000001 BFGS: 9909 16:08:56 -902.169286 0.000001 BFGS: 9910 16:08:56 -902.169369 0.000001 BFGS: 9911 16:08:56 -902.169286 0.000001 BFGS: 9912 16:08:56 -902.169368 0.000001 BFGS: 9913 16:08:56 -902.169286 0.000001 BFGS: 9914 16:08:56 -902.169369 0.000001 BFGS: 9915 16:08:57 -902.169286 0.000001 BFGS: 9916 16:08:57 -902.169369 0.000001 BFGS: 9917 16:08:57 -902.169309 0.000001 BFGS: 9918 16:08:57 -902.169369 0.000001 BFGS: 9919 16:08:57 -902.169283 0.000002 BFGS: 9920 16:08:57 -902.169371 0.000001 BFGS: 9921 16:08:57 -902.169283 0.000002 BFGS: 9922 16:08:57 -902.169371 0.000001 BFGS: 9923 16:08:57 -902.169283 0.000002 BFGS: 9924 16:08:57 -902.169371 0.000001 BFGS: 9925 16:08:57 -902.169306 0.000001 BFGS: 9926 16:08:57 -902.169341 0.000001 BFGS: 9927 16:08:57 -902.169301 0.000001 BFGS: 9928 16:08:57 -902.169354 0.000001 BFGS: 9929 16:08:57 -902.169284 0.000002 BFGS: 9930 16:08:57 -902.169371 0.000001 BFGS: 9931 16:08:57 -902.169284 0.000002 BFGS: 9932 16:08:57 -902.169371 0.000001 BFGS: 9933 16:08:58 -902.169308 0.000001 BFGS: 9934 16:08:58 -902.169369 0.000001 BFGS: 9935 16:08:58 -902.169285 0.000002 BFGS: 9936 16:08:58 -902.169369 0.000001 BFGS: 9937 16:08:58 -902.169286 0.000001 BFGS: 9938 16:08:58 -902.169368 0.000001 BFGS: 9939 16:08:58 -902.169286 0.000001 BFGS: 9940 16:08:58 -902.169369 0.000001 BFGS: 9941 16:08:58 -902.169286 0.000001 BFGS: 9942 16:08:58 -902.169369 0.000001 BFGS: 9943 16:08:58 -902.169309 0.000001 BFGS: 9944 16:08:58 -902.169369 0.000001 BFGS: 9945 16:08:58 -902.169283 0.000002 BFGS: 9946 16:08:58 -902.169354 0.000001 BFGS: 9947 16:08:59 -902.169284 0.000002 BFGS: 9948 16:08:59 -902.169371 0.000001 BFGS: 9949 16:08:59 -902.169284 0.000002 BFGS: 9950 16:08:59 -902.169371 0.000001 BFGS: 9951 16:08:59 -902.169307 0.000001 BFGS: 9952 16:08:59 -902.169368 0.000001 BFGS: 9953 16:08:59 -902.169285 0.000002 BFGS: 9954 16:08:59 -902.169369 0.000001 BFGS: 9955 16:08:59 -902.169286 0.000001 BFGS: 9956 16:08:59 -902.169368 0.000001 BFGS: 9957 16:08:59 -902.169286 0.000001 BFGS: 9958 16:08:59 -902.169369 0.000001 BFGS: 9959 16:08:59 -902.169286 0.000001 BFGS: 9960 16:09:00 -902.169369 0.000001 BFGS: 9961 16:09:00 -902.169309 0.000001 BFGS: 9962 16:09:00 -902.169369 0.000001 BFGS: 9963 16:09:00 -902.169283 0.000002 BFGS: 9964 16:09:00 -902.169371 0.000001 BFGS: 9965 16:09:00 -902.169283 0.000002 BFGS: 9966 16:09:00 -902.169354 0.000001 BFGS: 9967 16:09:00 -902.169284 0.000002 BFGS: 9968 16:09:01 -902.169371 0.000001 BFGS: 9969 16:09:01 -902.169307 0.000001 BFGS: 9970 16:09:01 -902.169368 0.000001 BFGS: 9971 16:09:01 -902.169285 0.000002 BFGS: 9972 16:09:01 -902.169369 0.000001 BFGS: 9973 16:09:01 -902.169286 0.000001 BFGS: 9974 16:09:01 -902.169368 0.000001 BFGS: 9975 16:09:01 -902.169286 0.000001 BFGS: 9976 16:09:02 -902.169369 0.000001 BFGS: 9977 16:09:02 -902.169286 0.000001 BFGS: 9978 16:09:02 -902.169369 0.000001 BFGS: 9979 16:09:02 -902.169309 0.000001 BFGS: 9980 16:09:02 -902.169369 0.000001 BFGS: 9981 16:09:02 -902.169283 0.000002 BFGS: 9982 16:09:02 -902.169371 0.000001 BFGS: 9983 16:09:02 -902.169283 0.000002 BFGS: 9984 16:09:02 -902.169371 0.000002 BFGS: 9985 16:09:02 -902.169283 0.000002 BFGS: 9986 16:09:02 -902.169354 0.000001 BFGS: 9987 16:09:02 -902.169308 0.000001 BFGS: 9988 16:09:03 -902.169368 0.000001 BFGS: 9989 16:09:03 -902.169286 0.000001 BFGS: 9990 16:09:03 -902.169369 0.000001 BFGS: 9991 16:09:03 -902.169286 0.000001 BFGS: 9992 16:09:03 -902.169368 0.000001 BFGS: 9993 16:09:03 -902.169286 0.000001 BFGS: 9994 16:09:03 -902.169369 0.000001 BFGS: 9995 16:09:03 -902.169286 0.000001 BFGS: 9996 16:09:03 -902.169369 0.000001 BFGS: 9997 16:09:03 -902.169309 0.000001 BFGS: 9998 16:09:03 -902.169369 0.000001 BFGS: 9999 16:09:03 -902.169283 0.000002 BFGS: 10000 16:09:03 -902.169371 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.116491836563725e-08 eV/Angstrom Maximum stress component: 1.605302327924196e-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 = [[1.58975859e-31 2.57380170e-31 8.59266806e-01] [9.90735168e-32 1.54059174e-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] [2.04341684e-31 7.65771562e-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 0.00000000e+00 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 3.72226014e-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([[5.06343852123955, 5.97108935283698e-18, -3.685576566166109e-32], [-2.531719260619775, 4.385066389894168, -6.554774141082638e-32], [-9.150370145522808e-32, -1.3761546865498319e-30, 13.35922701396934]]) forces = [[-9.30750706e-24 3.22421502e-24 -7.11649184e-08] [-1.86150141e-24 -3.22421502e-24 7.11649184e-08] [ 1.86150141e-24 -3.22421502e-24 -7.11649184e-08] [ 7.44600565e-24 -6.44843005e-24 7.11649184e-08] [-9.30750706e-24 3.22421502e-24 -7.11649184e-08] [-1.74515757e-24 -3.02270159e-24 7.11649184e-08] [-1.86150141e-24 3.22421502e-24 7.11649184e-08] [-7.44600565e-24 6.44843005e-24 -7.11649184e-08] [ 9.30750706e-24 -3.22421502e-24 7.11649184e-08] [ 1.86150141e-24 3.22421502e-24 -7.11649184e-08] [-1.39612606e-24 3.22421502e-24 7.11649184e-08] [-7.79503716e-24 6.64994349e-24 -7.11649184e-08] [ 1.13377488e-08 -4.82295243e-24 7.85812877e-23] [-5.66887441e-09 9.81877850e-09 7.85812877e-23] [-5.66887441e-09 -9.81877850e-09 1.57162575e-22] [ 1.13377488e-08 6.46180016e-24 1.57162575e-22] [-5.66887441e-09 9.81877850e-09 -1.57162575e-22] [-5.66887441e-09 -9.81877850e-09 -1.57162575e-22] [ 1.13377488e-08 -4.01689867e-24 7.85812877e-23] [-5.66887441e-09 9.81877850e-09 -7.85812877e-23] [-5.66887441e-09 -9.81877850e-09 2.29295811e-40] [-1.13377488e-08 -6.46180016e-24 -1.57162575e-22] [ 5.66887441e-09 -9.81877850e-09 -1.57162575e-22] [ 5.66887441e-09 9.81877850e-09 -1.57162575e-22] [-1.13377488e-08 1.77198125e-23 -3.92906439e-22] [ 5.66887441e-09 -9.81877850e-09 -3.92906439e-22] [ 5.66887441e-09 9.81877850e-09 1.57162575e-22] [-1.13377488e-08 -7.26785391e-24 -7.85812877e-23] [ 5.66887441e-09 -9.81877850e-09 -7.85812877e-23] [ 5.66887441e-09 9.81877850e-09 -2.29295811e-40]] stress = [ 1.47049098e-07 1.47049098e-07 1.60530233e-07 1.53214681e-30 -8.65744338e-40 -2.30391868e-23] energy per atom = -30.072312381543945 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0