element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oP40_33_4a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2225', '1.7160555', '1.8387362', '0.31329433', '0.34467309', '0.14531544', '0.32582744', '0.029303822', '0.35890346', '0.31664296', '0.66068595', '0.37153969', '0.17858437', '0.8505704', '0.060612529', '0.97429808', '0.01392579', '0.99531722', '0.013327093', '0.32360957', '0.99112222', '0.023258967', '0.66890397', '0.0020672327', '0.15946543', '0.49655363', '0.26692549', '0.16075042', '0.8393471', '0.26129745', '0.15547153', '0.1681559', '0.23439927'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.31329433 0.34467309 0.14531544] [0.32582744 0.02930382 0.35890346] [0.31664296 0.66068595 0.37153969] [0.17858437 0.8505704 0.06061253] [0.97429808 0.01392579 0.99531722] [0.01332709 0.32360957 0.99112222] [0.02325897 0.66890397 0.00206723] [0.15946543 0.49655363 0.26692549] [0.16075042 0.8393471 0.26129745] [0.15547153 0.1681559 0.23439927]] spacegroup = 33 cell = [[5.2225, 0, 0], [0, 8.9621, 0], [0, 0, 9.6028]] ========================================= Step Time Energy fmax BFGS: 0 19:08:35 -1197.530802 2.688035 BFGS: 1 19:08:35 -1198.716484 1.400834 BFGS: 2 19:08:35 -1199.238752 1.137226 BFGS: 3 19:08:36 -1199.695508 0.994770 BFGS: 4 19:08:36 -1199.924881 0.890009 BFGS: 5 19:08:36 -1200.104468 0.815512 BFGS: 6 19:08:37 -1200.262197 0.760630 BFGS: 7 19:08:37 -1200.392656 0.715783 BFGS: 8 19:08:37 -1200.496808 0.674267 BFGS: 9 19:08:37 -1200.583570 0.632389 BFGS: 10 19:08:38 -1200.661794 0.588461 BFGS: 11 19:08:38 -1200.735615 0.599565 BFGS: 12 19:08:39 -1200.807179 0.639711 BFGS: 13 19:08:39 -1200.876245 0.643692 BFGS: 14 19:08:40 -1200.943114 0.618944 BFGS: 15 19:08:42 -1201.006866 0.572097 BFGS: 16 19:08:42 -1201.067033 0.508369 BFGS: 17 19:08:43 -1201.123124 0.431879 BFGS: 18 19:08:43 -1201.174094 0.345759 BFGS: 19 19:08:44 -1201.219439 0.304067 BFGS: 20 19:08:44 -1201.258335 0.283812 BFGS: 21 19:08:44 -1201.290025 0.239854 BFGS: 22 19:08:45 -1201.312922 0.164675 BFGS: 23 19:08:45 -1201.323976 0.127615 BFGS: 24 19:08:46 -1201.335229 0.094359 BFGS: 25 19:08:46 -1201.338335 0.076994 BFGS: 26 19:08:46 -1201.340566 0.069204 BFGS: 27 19:08:46 -1201.342726 0.061674 BFGS: 28 19:08:46 -1201.343762 0.049836 BFGS: 29 19:08:47 -1201.344238 0.050970 BFGS: 30 19:08:48 -1201.345008 0.055365 BFGS: 31 19:08:49 -1201.345448 0.055596 BFGS: 32 19:08:50 -1201.346494 0.050936 BFGS: 33 19:08:51 -1201.347173 0.051722 BFGS: 34 19:08:51 -1201.348280 0.047422 BFGS: 35 19:08:52 -1201.348834 0.046031 BFGS: 36 19:08:52 -1201.350400 0.042556 BFGS: 37 19:08:53 -1201.351250 0.042247 BFGS: 38 19:08:53 -1201.352209 0.044738 BFGS: 39 19:08:54 -1201.352957 0.047644 BFGS: 40 19:08:55 -1201.353824 0.045975 BFGS: 41 19:08:55 -1201.354580 0.042592 BFGS: 42 19:08:56 -1201.355235 0.047786 BFGS: 43 19:08:56 -1201.355702 0.052442 BFGS: 44 19:08:57 -1201.356411 0.052477 BFGS: 45 19:08:57 -1201.357322 0.047468 BFGS: 46 19:08:58 -1201.358132 0.052686 BFGS: 47 19:08:58 -1201.359014 0.042281 BFGS: 48 19:08:59 -1201.359827 0.036388 BFGS: 49 19:09:00 -1201.360586 0.055680 BFGS: 50 19:09:00 -1201.361507 0.056996 BFGS: 51 19:09:01 -1201.362120 0.038649 BFGS: 52 19:09:01 -1201.362652 0.025434 BFGS: 53 19:09:02 -1201.362838 0.027985 BFGS: 54 19:09:03 -1201.363123 0.025195 BFGS: 55 19:09:03 -1201.363573 0.019478 BFGS: 56 19:09:04 -1201.363820 0.017849 BFGS: 57 19:09:05 -1201.363763 0.017167 BFGS: 58 19:09:05 -1201.363857 0.014955 BFGS: 59 19:09:06 -1201.364021 0.015693 BFGS: 60 19:09:07 -1201.363990 0.016465 BFGS: 61 19:09:08 -1201.364225 0.016027 BFGS: 62 19:09:09 -1201.364083 0.014631 BFGS: 63 19:09:09 -1201.364220 0.013229 BFGS: 64 19:09:10 -1201.364494 0.012392 BFGS: 65 19:09:10 -1201.364404 0.013113 BFGS: 66 19:09:11 -1201.364408 0.015109 BFGS: 67 19:09:12 -1201.364616 0.016132 BFGS: 68 19:09:12 -1201.364555 0.017723 BFGS: 69 19:09:13 -1201.364996 0.018526 BFGS: 70 19:09:13 -1201.365249 0.017441 BFGS: 71 19:09:14 -1201.365187 0.015509 BFGS: 72 19:09:14 -1201.365024 0.011603 BFGS: 73 19:09:15 -1201.365078 0.006772 BFGS: 74 19:09:15 -1201.365073 0.004668 BFGS: 75 19:09:16 -1201.365090 0.004864 BFGS: 76 19:09:16 -1201.365145 0.004176 BFGS: 77 19:09:17 -1201.365176 0.003359 BFGS: 78 19:09:17 -1201.365229 0.003574 BFGS: 79 19:09:18 -1201.365232 0.003072 BFGS: 80 19:09:18 -1201.365320 0.002538 BFGS: 81 19:09:18 -1201.365226 0.001717 BFGS: 82 19:09:19 -1201.365179 0.001093 BFGS: 83 19:09:19 -1201.365325 0.000906 BFGS: 84 19:09:20 -1201.365163 0.000660 BFGS: 85 19:09:20 -1201.365197 0.000400 BFGS: 86 19:09:21 -1201.365278 0.000384 BFGS: 87 19:09:22 -1201.365197 0.000278 BFGS: 88 19:09:22 -1201.365285 0.000167 BFGS: 89 19:09:23 -1201.365214 0.000079 BFGS: 90 19:09:24 -1201.365288 0.000055 BFGS: 91 19:09:25 -1201.365178 0.000040 BFGS: 92 19:09:26 -1201.365181 0.000043 BFGS: 93 19:09:27 -1201.365207 0.000029 BFGS: 94 19:09:27 -1201.365287 0.000022 BFGS: 95 19:09:28 -1201.365214 0.000020 BFGS: 96 19:09:29 -1201.365176 0.000017 BFGS: 97 19:09:29 -1201.365177 0.000034 BFGS: 98 19:09:30 -1201.365196 0.000016 BFGS: 99 19:09:30 -1201.365196 0.000010 BFGS: 100 19:09:31 -1201.365190 0.000007 BFGS: 101 19:09:32 -1201.365209 0.000004 BFGS: 102 19:09:32 -1201.365181 0.000005 BFGS: 103 19:09:33 -1201.365262 0.000040 BFGS: 104 19:09:34 -1201.365204 0.000030 BFGS: 105 19:09:34 -1201.365169 0.000010 BFGS: 106 19:09:35 -1201.365297 0.000050 BFGS: 107 19:09:36 -1201.365199 0.000006 BFGS: 108 19:09:37 -1201.365189 0.000004 BFGS: 109 19:09:37 -1201.365220 0.000004 BFGS: 110 19:09:38 -1201.365188 0.000003 BFGS: 111 19:09:39 -1201.365208 0.000003 BFGS: 112 19:09:39 -1201.365199 0.000009 BFGS: 113 19:09:40 -1201.365332 0.000050 BFGS: 114 19:09:41 -1201.365200 0.000500 BFGS: 115 19:09:42 -1201.365203 0.000090 BFGS: 116 19:09:43 -1201.365199 0.000021 BFGS: 117 19:09:44 -1201.365178 0.000022 BFGS: 118 19:09:44 -1201.365175 0.000017 BFGS: 119 19:09:45 -1201.365206 0.000016 BFGS: 120 19:09:45 -1201.365189 0.000017 BFGS: 121 19:09:46 -1201.365187 0.000015 BFGS: 122 19:09:46 -1201.365167 0.000008 BFGS: 123 19:09:47 -1201.365200 0.000004 BFGS: 124 19:09:48 -1201.365193 0.000005 BFGS: 125 19:09:48 -1201.365204 0.000003 BFGS: 126 19:09:48 -1201.365201 0.000002 BFGS: 127 19:09:49 -1201.365188 0.000002 BFGS: 128 19:09:50 -1201.365175 0.000005 BFGS: 129 19:09:51 -1201.365192 0.000002 BFGS: 130 19:09:51 -1201.365182 0.000002 BFGS: 131 19:09:52 -1201.365187 0.000003 BFGS: 132 19:09:53 -1201.365162 0.000004 BFGS: 133 19:09:54 -1201.365168 0.000002 BFGS: 134 19:09:55 -1201.365193 0.000002 BFGS: 135 19:09:56 -1201.365199 0.000002 BFGS: 136 19:09:57 -1201.365167 0.000003 BFGS: 137 19:09:58 -1201.365176 0.000003 BFGS: 138 19:09:58 -1201.365194 0.000003 BFGS: 139 19:09:59 -1201.365202 0.000002 BFGS: 140 19:10:00 -1201.365200 0.000002 BFGS: 141 19:10:00 -1201.365165 0.000003 BFGS: 142 19:10:01 -1201.365200 0.000002 BFGS: 143 19:10:01 -1201.365217 0.000002 BFGS: 144 19:10:02 -1201.365201 0.000002 BFGS: 145 19:10:02 -1201.365195 0.000002 BFGS: 146 19:10:03 -1201.365201 0.000002 BFGS: 147 19:10:04 -1201.365200 0.000003 BFGS: 148 19:10:04 -1201.365152 0.000004 BFGS: 149 19:10:06 -1201.365305 0.000049 BFGS: 150 19:10:06 -1201.365192 0.000021 BFGS: 151 19:10:07 -1201.365192 0.000002 BFGS: 152 19:10:08 -1201.365160 0.000003 BFGS: 153 19:10:08 -1201.365283 0.000039 BFGS: 154 19:10:09 -1201.365181 0.000006 BFGS: 155 19:10:10 -1201.365183 0.000002 BFGS: 156 19:10:10 -1201.365199 0.000003 BFGS: 157 19:10:11 -1201.365189 0.000002 BFGS: 158 19:10:12 -1201.365176 0.000002 BFGS: 159 19:10:13 -1201.365182 0.000002 BFGS: 160 19:10:13 -1201.365199 0.000003 BFGS: 161 19:10:14 -1201.365185 0.000001 BFGS: 162 19:10:15 -1201.365195 0.000002 BFGS: 163 19:10:16 -1201.365279 0.000040 BFGS: 164 19:10:16 -1201.365200 0.000003 BFGS: 165 19:10:17 -1201.365177 0.000002 BFGS: 166 19:10:17 -1201.365284 0.000040 BFGS: 167 19:10:18 -1201.365310 0.000048 BFGS: 168 19:10:18 -1201.365202 0.000006 BFGS: 169 19:10:19 -1201.365300 0.000048 BFGS: 170 19:10:20 -1201.365192 0.000003 BFGS: 171 19:10:21 -1201.365171 0.000002 BFGS: 172 19:10:21 -1201.365190 0.000003 BFGS: 173 19:10:22 -1201.365212 0.000002 BFGS: 174 19:10:22 -1201.365181 0.000002 BFGS: 175 19:10:23 -1201.365178 0.000003 BFGS: 176 19:10:23 -1201.365191 0.000002 BFGS: 177 19:10:24 -1201.365203 0.000002 BFGS: 178 19:10:24 -1201.365292 0.000040 BFGS: 179 19:10:25 -1201.365182 0.000003 BFGS: 180 19:10:25 -1201.365205 0.000002 BFGS: 181 19:10:26 -1201.365215 0.000004 BFGS: 182 19:10:27 -1201.365165 0.000002 BFGS: 183 19:10:27 -1201.365192 0.000002 BFGS: 184 19:10:28 -1201.365221 0.000002 BFGS: 185 19:10:29 -1201.365162 0.000002 BFGS: 186 19:10:29 -1201.365195 0.000002 BFGS: 187 19:10:29 -1201.365185 0.000003 BFGS: 188 19:10:30 -1201.365212 0.000001 BFGS: 189 19:10:30 -1201.365183 0.000001 BFGS: 190 19:10:30 -1201.365305 0.000041 BFGS: 191 19:10:31 -1201.365187 0.000003 BFGS: 192 19:10:31 -1201.365187 0.000003 BFGS: 193 19:10:32 -1201.365178 0.000003 BFGS: 194 19:10:33 -1201.365191 0.000002 BFGS: 195 19:10:33 -1201.365206 0.000002 BFGS: 196 19:10:34 -1201.365203 0.000002 BFGS: 197 19:10:34 -1201.365198 0.000001 BFGS: 198 19:10:35 -1201.365200 0.000001 BFGS: 199 19:10:35 -1201.365206 0.000002 BFGS: 200 19:10:35 -1201.365222 0.000002 BFGS: 201 19:10:35 -1201.365194 0.000001 BFGS: 202 19:10:35 -1201.365200 0.000002 BFGS: 203 19:10:35 -1201.365383 0.000078 BFGS: 204 19:10:36 -1201.365145 0.000005 BFGS: 205 19:10:36 -1201.365214 0.000002 BFGS: 206 19:10:37 -1201.365210 0.000003 BFGS: 207 19:10:37 -1201.365179 0.000002 BFGS: 208 19:10:38 -1201.365203 0.000002 BFGS: 209 19:10:38 -1201.365216 0.000002 BFGS: 210 19:10:39 -1201.365190 0.000002 BFGS: 211 19:10:40 -1201.365175 0.000002 BFGS: 212 19:10:40 -1201.365193 0.000003 BFGS: 213 19:10:41 -1201.365187 0.000002 BFGS: 214 19:10:42 -1201.365181 0.000003 BFGS: 215 19:10:42 -1201.365270 0.000040 BFGS: 216 19:10:43 -1201.365260 0.000040 BFGS: 217 19:10:44 -1201.365203 0.000003 BFGS: 218 19:10:44 -1201.365160 0.000002 BFGS: 219 19:10:44 -1201.365247 0.000040 BFGS: 220 19:10:45 -1201.365195 0.000045 BFGS: 221 19:10:45 -1201.365192 0.000003 BFGS: 222 19:10:45 -1201.365172 0.000002 BFGS: 223 19:10:46 -1201.365185 0.000001 BFGS: 224 19:10:46 -1201.365195 0.000001 BFGS: 225 19:10:47 -1201.365292 0.000040 BFGS: 226 19:10:47 -1201.365191 0.000001 BFGS: 227 19:10:48 -1201.365159 0.000002 BFGS: 228 19:10:48 -1201.365194 0.000001 BFGS: 229 19:10:49 -1201.365214 0.000002 BFGS: 230 19:10:49 -1201.365189 0.000002 BFGS: 231 19:10:50 -1201.365182 0.000001 BFGS: 232 19:10:50 -1201.365184 0.000002 BFGS: 233 19:10:50 -1201.365170 0.000002 BFGS: 234 19:10:51 -1201.365177 0.000002 BFGS: 235 19:10:51 -1201.365187 0.000001 BFGS: 236 19:10:52 -1201.365172 0.000002 BFGS: 237 19:10:53 -1201.365180 0.000002 BFGS: 238 19:10:53 -1201.365177 0.000002 BFGS: 239 19:10:53 -1201.365174 0.000002 BFGS: 240 19:10:54 -1201.365184 0.000001 BFGS: 241 19:10:54 -1201.365270 0.000040 BFGS: 242 19:10:55 -1201.365200 0.000002 BFGS: 243 19:10:55 -1201.365372 0.000078 BFGS: 244 19:10:56 -1201.365183 0.000002 BFGS: 245 19:10:56 -1201.365203 0.000001 BFGS: 246 19:10:57 -1201.365176 0.000002 BFGS: 247 19:10:57 -1201.365200 0.000001 BFGS: 248 19:10:58 -1201.365172 0.000002 BFGS: 249 19:10:58 -1201.365208 0.000001 BFGS: 250 19:10:59 -1201.365199 0.000001 BFGS: 251 19:11:00 -1201.365209 0.000001 BFGS: 252 19:11:01 -1201.365194 0.000001 BFGS: 253 19:11:01 -1201.365201 0.000001 BFGS: 254 19:11:02 -1201.365285 0.000039 BFGS: 255 19:11:02 -1201.365206 0.000002 BFGS: 256 19:11:02 -1201.365202 0.000002 BFGS: 257 19:11:02 -1201.365196 0.000002 BFGS: 258 19:11:03 -1201.365201 0.000001 BFGS: 259 19:11:03 -1201.365211 0.000002 BFGS: 260 19:11:03 -1201.365196 0.000001 BFGS: 261 19:11:03 -1201.365194 0.000002 BFGS: 262 19:11:03 -1201.365174 0.000002 BFGS: 263 19:11:04 -1201.365312 0.000041 BFGS: 264 19:11:04 -1201.365166 0.000002 BFGS: 265 19:11:04 -1201.365205 0.000001 BFGS: 266 19:11:05 -1201.365173 0.000002 BFGS: 267 19:11:05 -1201.365196 0.000001 BFGS: 268 19:11:06 -1201.365215 0.000001 BFGS: 269 19:11:06 -1201.365188 0.000001 BFGS: 270 19:11:07 -1201.365195 0.000001 BFGS: 271 19:11:08 -1201.365192 0.000002 BFGS: 272 19:11:09 -1201.365387 0.000078 BFGS: 273 19:11:09 -1201.365177 0.000002 BFGS: 274 19:11:10 -1201.365192 0.000002 BFGS: 275 19:11:11 -1201.365198 0.000001 BFGS: 276 19:11:12 -1201.365192 0.000002 BFGS: 277 19:11:12 -1201.365195 0.000002 BFGS: 278 19:11:13 -1201.365194 0.000002 BFGS: 279 19:11:14 -1201.365195 0.000002 BFGS: 280 19:11:15 -1201.365184 0.000002 BFGS: 281 19:11:15 -1201.365286 0.000040 BFGS: 282 19:11:15 -1201.365185 0.000002 BFGS: 283 19:11:15 -1201.365201 0.000001 BFGS: 284 19:11:16 -1201.365196 0.000001 BFGS: 285 19:11:16 -1201.365176 0.000002 BFGS: 286 19:11:16 -1201.365196 0.000001 BFGS: 287 19:11:17 -1201.365296 0.000049 BFGS: 288 19:11:17 -1201.365189 0.000002 BFGS: 289 19:11:18 -1201.365190 0.000001 BFGS: 290 19:11:19 -1201.365196 0.000002 BFGS: 291 19:11:19 -1201.365197 0.000001 BFGS: 292 19:11:20 -1201.365184 0.000002 BFGS: 293 19:11:21 -1201.365200 0.000002 BFGS: 294 19:11:21 -1201.365201 0.000001 BFGS: 295 19:11:22 -1201.365188 0.000002 BFGS: 296 19:11:22 -1201.365204 0.000001 BFGS: 297 19:11:22 -1201.365161 0.000002 BFGS: 298 19:11:23 -1201.365311 0.000041 BFGS: 299 19:11:24 -1201.365188 0.000002 BFGS: 300 19:11:24 -1201.365198 0.000002 BFGS: 301 19:11:24 -1201.365209 0.000001 BFGS: 302 19:11:25 -1201.365171 0.000002 BFGS: 303 19:11:25 -1201.365211 0.000001 BFGS: 304 19:11:26 -1201.365171 0.000002 BFGS: 305 19:11:27 -1201.365216 0.000001 BFGS: 306 19:11:28 -1201.365188 0.000001 BFGS: 307 19:11:28 -1201.365199 0.000002 BFGS: 308 19:11:29 -1201.365276 0.000039 BFGS: 309 19:11:29 -1201.365210 0.000002 BFGS: 310 19:11:30 -1201.365183 0.000001 BFGS: 311 19:11:30 -1201.365220 0.000001 BFGS: 312 19:11:31 -1201.365181 0.000001 BFGS: 313 19:11:31 -1201.365213 0.000001 BFGS: 314 19:11:31 -1201.365295 0.000041 BFGS: 315 19:11:32 -1201.365180 0.000002 BFGS: 316 19:11:32 -1201.365198 0.000001 BFGS: 317 19:11:32 -1201.365197 0.000001 BFGS: 318 19:11:33 -1201.365185 0.000001 BFGS: 319 19:11:34 -1201.365208 0.000001 BFGS: 320 19:11:35 -1201.365205 0.000001 BFGS: 321 19:11:36 -1201.365215 0.000001 BFGS: 322 19:11:36 -1201.365183 0.000002 BFGS: 323 19:11:36 -1201.365214 0.000002 BFGS: 324 19:11:37 -1201.365180 0.000001 BFGS: 325 19:11:38 -1201.365211 0.000001 BFGS: 326 19:11:38 -1201.365200 0.000001 BFGS: 327 19:11:38 -1201.365183 0.000001 BFGS: 328 19:11:39 -1201.365201 0.000001 BFGS: 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BFGS: 9964 20:00:00 -1201.365175 0.000002 BFGS: 9965 20:00:00 -1201.365370 0.000077 BFGS: 9966 20:00:01 -1201.365180 0.000002 BFGS: 9967 20:00:01 -1201.365267 0.000039 BFGS: 9968 20:00:01 -1201.365188 0.000002 BFGS: 9969 20:00:01 -1201.365172 0.000002 BFGS: 9970 20:00:01 -1201.365288 0.000039 BFGS: 9971 20:00:01 -1201.365165 0.000002 BFGS: 9972 20:00:01 -1201.365186 0.000003 BFGS: 9973 20:00:01 -1201.365182 0.000002 BFGS: 9974 20:00:01 -1201.365172 0.000003 BFGS: 9975 20:00:01 -1201.365175 0.000003 BFGS: 9976 20:00:01 -1201.365178 0.000003 BFGS: 9977 20:00:01 -1201.365182 0.000002 BFGS: 9978 20:00:01 -1201.365187 0.000003 BFGS: 9979 20:00:01 -1201.365163 0.000003 BFGS: 9980 20:00:01 -1201.365192 0.000002 BFGS: 9981 20:00:01 -1201.365176 0.000002 BFGS: 9982 20:00:01 -1201.365179 0.000003 BFGS: 9983 20:00:01 -1201.365174 0.000003 BFGS: 9984 20:00:01 -1201.365186 0.000002 BFGS: 9985 20:00:01 -1201.365167 0.000003 BFGS: 9986 20:00:01 -1201.365185 0.000003 BFGS: 9987 20:00:01 -1201.365175 0.000003 BFGS: 9988 20:00:01 -1201.365173 0.000003 BFGS: 9989 20:00:01 -1201.365178 0.000002 BFGS: 9990 20:00:01 -1201.365185 0.000003 BFGS: 9991 20:00:02 -1201.365175 0.000003 BFGS: 9992 20:00:02 -1201.365301 0.000048 BFGS: 9993 20:00:02 -1201.365171 0.000002 BFGS: 9994 20:00:02 -1201.365169 0.000003 BFGS: 9995 20:00:02 -1201.365177 0.000003 BFGS: 9996 20:00:02 -1201.365171 0.000002 BFGS: 9997 20:00:02 -1201.365178 0.000003 BFGS: 9998 20:00:02 -1201.365268 0.000039 BFGS: 9999 20:00:02 -1201.365182 0.000003 BFGS: 10000 20:00:02 -1201.365171 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.825304684261962e-07 eV/Angstrom Maximum stress component: 2.526966818709128e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.29441162 0.35400228 0.1458727 ] [0.70558838 0.64599772 0.6458727 ] [0.79441162 0.14599772 0.1458727 ] [0.20558838 0.85400228 0.6458727 ] [0.30491906 0.04619999 0.36262607] [0.69508094 0.95380001 0.86262607] [0.80491906 0.45380001 0.36262607] [0.19508094 0.54619999 0.86262607] [0.30142738 0.66019573 0.36879486] [0.69857262 0.33980427 0.86879486] [0.80142738 0.83980427 0.36879486] [0.19857262 0.16019573 0.86879486] [0.20699528 0.85953958 0.06755204] [0.79300472 0.14046042 0.56755204] [0.70699528 0.64046042 0.06755204] [0.29300472 0.35953958 0.56755204] [0.98854109 0.01085712 0.99317063] [0.01145891 0.98914288 0.49317063] [0.48854109 0.48914288 0.99317063] [0.51145891 0.51085712 0.49317063] [0.03591694 0.32827479 0.98194892] [0.96408306 0.67172521 0.48194892] [0.53591694 0.17172521 0.98194892] [0.46408306 0.82827479 0.48194892] [0.04068989 0.67852215 0.00636584] [0.95931011 0.32147785 0.50636584] [0.54068989 0.82147785 0.00636584] [0.45931011 0.17852215 0.50636584] [0.14044659 0.49185351 0.27750528] [0.85955341 0.50814649 0.77750528] [0.64044659 0.00814649 0.27750528] [0.35955341 0.99185351 0.77750528] [0.14176223 0.84212923 0.26131582] [0.85823777 0.15787077 0.76131582] [0.64176223 0.65787077 0.26131582] [0.35823777 0.34212923 0.76131582] [0.14222323 0.16721734 0.22234784] [0.85777677 0.83278266 0.72234784] [0.64222323 0.33278266 0.22234784] [0.35777677 0.66721734 0.72234784]] cellpar = Cell([5.09977322451101, 8.661803991689105, 9.453014250840354]) forces = [[-9.82530468e-07 -9.11928879e-07 -5.90918164e-08] [ 9.82530468e-07 9.11928879e-07 -5.90918164e-08] [-9.82530468e-07 9.11928879e-07 -5.90918164e-08] [ 9.82530468e-07 -9.11928879e-07 -5.90918164e-08] [ 8.88394902e-09 -7.77783500e-07 5.65121041e-07] [-8.88394902e-09 7.77783500e-07 5.65121041e-07] [ 8.88394902e-09 7.77783500e-07 5.65121041e-07] [-8.88394902e-09 -7.77783500e-07 5.65121041e-07] [ 1.45051410e-07 -2.75809169e-07 -2.89456484e-07] [-1.45051410e-07 2.75809169e-07 -2.89456484e-07] [ 1.45051410e-07 2.75809169e-07 -2.89456484e-07] [-1.45051410e-07 -2.75809169e-07 -2.89456484e-07] [-3.41572652e-07 -8.93066195e-07 -4.15001104e-07] [ 3.41572652e-07 8.93066195e-07 -4.15001104e-07] [-3.41572652e-07 8.93066195e-07 -4.15001104e-07] [ 3.41572652e-07 -8.93066195e-07 -4.15001104e-07] [-3.66821032e-07 4.71309566e-07 4.75351740e-07] [ 3.66821032e-07 -4.71309566e-07 4.75351740e-07] [-3.66821032e-07 -4.71309566e-07 4.75351740e-07] [ 3.66821032e-07 4.71309566e-07 4.75351740e-07] [-2.11054805e-07 -7.54268315e-07 2.19316209e-07] [ 2.11054805e-07 7.54268315e-07 2.19316209e-07] [-2.11054805e-07 7.54268315e-07 2.19316209e-07] [ 2.11054805e-07 -7.54268315e-07 2.19316209e-07] [ 2.20399017e-07 -1.83415248e-07 2.45346419e-07] [-2.20399017e-07 1.83415248e-07 2.45346419e-07] [ 2.20399017e-07 1.83415248e-07 2.45346419e-07] [-2.20399017e-07 -1.83415248e-07 2.45346419e-07] [ 2.74535618e-07 -3.59951513e-07 -2.12430291e-07] [-2.74535618e-07 3.59951513e-07 -2.12430291e-07] [ 2.74535618e-07 3.59951513e-07 -2.12430291e-07] [-2.74535618e-07 -3.59951513e-07 -2.12430291e-07] [-1.51304235e-08 -3.24782400e-07 2.86662512e-07] [ 1.51304235e-08 3.24782400e-07 2.86662512e-07] [-1.51304235e-08 3.24782400e-07 2.86662512e-07] [ 1.51304235e-08 -3.24782400e-07 2.86662512e-07] [-5.79214267e-07 -4.72403372e-07 -8.15818242e-07] [ 5.79214267e-07 4.72403372e-07 -8.15818242e-07] [-5.79214267e-07 4.72403372e-07 -8.15818242e-07] [ 5.79214267e-07 -4.72403372e-07 -8.15818242e-07]] stress = [-2.52696682e-07 -1.56941235e-07 1.86951769e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -30.034129263761542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0