element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_223_jk_j Parameter names: ['a', 'y1', 'y2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7882', '0.64988921', '0.13690715', '0.64794988', '0.81519125'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.25 0.64988921 0.14988921] [0. 0.64794988 0.81519125] [0.25 0.13690715 0.63690715]] spacegroup = 223 cell = [[10.7882, 0, 0], [0, 10.7882, 0], [0, 0, 10.7882]] ========================================= Step Time Energy fmax BFGS: 0 13:34:42 -974.015343 1.894778 BFGS: 1 13:34:43 -975.343544 1.085029 BFGS: 2 13:34:45 -975.922687 0.204624 BFGS: 3 13:34:46 -975.934730 0.220186 BFGS: 4 13:34:47 -975.941756 0.232936 BFGS: 5 13:34:48 -975.947465 0.241051 BFGS: 6 13:34:48 -975.957834 0.247809 BFGS: 7 13:34:49 -975.978325 0.249586 BFGS: 8 13:34:51 -975.999919 0.243840 BFGS: 9 13:34:51 -976.023329 0.234010 BFGS: 10 13:34:52 -976.043290 0.231360 BFGS: 11 13:34:53 -976.067321 0.224221 BFGS: 12 13:34:54 -976.090322 0.212430 BFGS: 13 13:34:55 -976.112616 0.197904 BFGS: 14 13:34:56 -976.132790 0.181804 BFGS: 15 13:34:57 -976.151312 0.164795 BFGS: 16 13:34:58 -976.168035 0.147223 BFGS: 17 13:34:59 -976.182236 0.129213 BFGS: 18 13:35:00 -976.190245 0.110757 BFGS: 19 13:35:01 -976.195929 0.091698 BFGS: 20 13:35:02 -976.202198 0.071976 BFGS: 21 13:35:03 -976.207055 0.050954 BFGS: 22 13:35:04 -976.208774 0.033246 BFGS: 23 13:35:05 -976.209285 0.023098 BFGS: 24 13:35:06 -976.209931 0.004860 BFGS: 25 13:35:07 -976.209886 0.001205 BFGS: 26 13:35:08 -976.209839 0.000166 BFGS: 27 13:35:09 -976.209381 0.000178 BFGS: 28 13:35:10 -976.209832 0.000237 BFGS: 29 13:35:11 -976.209822 0.000064 BFGS: 30 13:35:12 -976.209818 0.000028 BFGS: 31 13:35:13 -976.209828 0.000020 BFGS: 32 13:35:14 -976.209796 0.000005 BFGS: 33 13:35:15 -976.209840 0.000001 BFGS: 34 13:35:16 -976.209810 0.000000 BFGS: 35 13:35:17 -976.209828 0.000001 BFGS: 36 13:35:18 -976.209825 0.000001 BFGS: 37 13:35:19 -976.209829 0.000001 BFGS: 38 13:35:20 -976.209381 0.000134 BFGS: 39 13:35:22 -976.209858 0.000053 BFGS: 40 13:35:23 -976.209815 0.000025 BFGS: 41 13:35:24 -976.209834 0.000016 BFGS: 42 13:35:25 -976.209846 0.000015 BFGS: 43 13:35:26 -976.209387 0.000123 BFGS: 44 13:35:27 -976.209829 0.000011 BFGS: 45 13:35:28 -976.209821 0.000010 BFGS: 46 13:35:29 -976.209847 0.000004 BFGS: 47 13:35:31 -976.209367 0.000132 BFGS: 48 13:35:32 -976.209838 0.000006 BFGS: 49 13:35:33 -976.209839 0.000006 BFGS: 50 13:35:34 -976.209821 0.000010 BFGS: 51 13:35:35 -976.209845 0.000007 BFGS: 52 13:35:36 -976.209814 0.000007 BFGS: 53 13:35:37 -976.209845 0.000006 BFGS: 54 13:35:38 -976.209843 0.000003 BFGS: 55 13:35:39 -976.209852 0.000001 BFGS: 56 13:35:40 -976.209843 0.000000 BFGS: 57 13:35:41 -976.209845 0.000001 BFGS: 58 13:35:42 -976.209835 0.000000 BFGS: 59 13:35:43 -976.209354 0.000132 BFGS: 60 13:35:44 -976.209401 0.000132 BFGS: 61 13:35:45 -976.209343 0.038792 BFGS: 62 13:35:46 -976.209791 0.000191 BFGS: 63 13:35:47 -976.209372 0.000137 BFGS: 64 13:35:48 -976.209801 0.000092 BFGS: 65 13:35:49 -976.209799 0.000060 BFGS: 66 13:35:50 -976.209350 0.000136 BFGS: 67 13:35:51 -976.209848 0.000045 BFGS: 68 13:35:52 -976.209846 0.000035 BFGS: 69 13:35:53 -976.209816 0.000003 BFGS: 70 13:35:54 -976.209378 0.000136 BFGS: 71 13:35:55 -976.209803 0.000517 BFGS: 72 13:35:56 -976.209848 0.000004 BFGS: 73 13:35:57 -976.209830 0.000003 BFGS: 74 13:35:58 -976.209840 0.000002 BFGS: 75 13:35:59 -976.209846 0.000002 BFGS: 76 13:36:00 -976.209855 0.000002 BFGS: 77 13:36:01 -976.209817 0.000002 BFGS: 78 13:36:02 -976.209826 0.000002 BFGS: 79 13:36:03 -976.209824 0.000001 BFGS: 80 13:36:04 -976.209827 0.000001 BFGS: 81 13:36:04 -976.209396 0.000132 BFGS: 82 13:36:06 -976.209839 0.000009 BFGS: 83 13:36:07 -976.209869 0.000003 BFGS: 84 13:36:08 -976.209838 0.000001 BFGS: 85 13:36:08 -976.209850 0.000001 BFGS: 86 13:36:10 -976.209850 0.000001 BFGS: 87 13:36:11 -976.209850 0.000001 BFGS: 88 13:36:11 -976.209850 0.000001 BFGS: 89 13:36:12 -976.209398 0.000132 BFGS: 90 13:36:13 -976.209816 0.000004 BFGS: 91 13:36:14 -976.209862 0.000003 BFGS: 92 13:36:15 -976.209826 0.000001 BFGS: 93 13:36:16 -976.209388 0.000132 BFGS: 94 13:36:17 -976.209825 0.000003 BFGS: 95 13:36:18 -976.209845 0.000001 BFGS: 96 13:36:19 -976.209850 0.000001 BFGS: 97 13:36:20 -976.209845 0.000001 BFGS: 98 13:36:21 -976.209845 0.000001 BFGS: 99 13:36:22 -976.209842 0.000001 BFGS: 100 13:36:23 -976.209845 0.000001 BFGS: 101 13:36:24 -976.209842 0.000001 BFGS: 102 13:36:25 -976.209845 0.000001 BFGS: 103 13:36:26 -976.209842 0.000001 BFGS: 104 13:36:27 -976.209851 0.000001 BFGS: 105 13:36:28 -976.209845 0.000001 BFGS: 106 13:36:29 -976.209842 0.000001 BFGS: 107 13:36:30 -976.209851 0.000001 BFGS: 108 13:36:31 -976.209850 0.000001 BFGS: 109 13:36:32 -976.209850 0.000001 BFGS: 110 13:36:33 -976.209852 0.000001 BFGS: 111 13:36:34 -976.209850 0.000001 BFGS: 112 13:36:35 -976.209850 0.000001 BFGS: 113 13:36:36 -976.209398 0.000132 BFGS: 114 13:36:36 -976.209827 0.000003 BFGS: 115 13:36:37 -976.209841 0.000001 BFGS: 116 13:36:38 -976.209401 0.000131 BFGS: 117 13:36:39 -976.209373 0.000130 BFGS: 118 13:36:40 -976.209863 0.000004 BFGS: 119 13:36:41 -976.209842 0.000002 BFGS: 120 13:36:42 -976.209865 0.000002 BFGS: 121 13:36:43 -976.209844 0.000001 BFGS: 122 13:36:44 -976.209397 0.000131 BFGS: 123 13:36:45 -976.209825 0.000003 BFGS: 124 13:36:46 -976.209845 0.000001 BFGS: 125 13:36:47 -976.209847 0.000002 BFGS: 126 13:36:48 -976.209846 0.000001 BFGS: 127 13:36:49 -976.209845 0.000001 BFGS: 128 13:36:50 -976.209845 0.000001 BFGS: 129 13:36:51 -976.209845 0.000001 BFGS: 130 13:36:52 -976.209841 0.000001 BFGS: 131 13:36:53 -976.209845 0.000001 BFGS: 132 13:36:54 -976.209842 0.000001 BFGS: 133 13:36:55 -976.209845 0.000001 BFGS: 134 13:36:56 -976.209841 0.000001 BFGS: 135 13:36:57 -976.209851 0.000001 BFGS: 136 13:36:58 -976.209841 0.000001 BFGS: 137 13:36:59 -976.209851 0.000001 BFGS: 138 13:37:00 -976.209850 0.000001 BFGS: 139 13:37:01 -976.209850 0.000001 BFGS: 140 13:37:02 -976.209850 0.000001 BFGS: 141 13:37:03 -976.209850 0.000001 BFGS: 142 13:37:04 -976.209850 0.000001 BFGS: 143 13:37:05 -976.209850 0.000001 BFGS: 144 13:37:06 -976.209850 0.000001 BFGS: 145 13:37:07 -976.209398 0.000132 BFGS: 146 13:37:08 -976.209826 0.000003 BFGS: 147 13:37:09 -976.209841 0.000001 BFGS: 148 13:37:10 -976.209853 0.000001 BFGS: 149 13:37:11 -976.209389 0.000132 BFGS: 150 13:37:12 -976.209826 0.000003 BFGS: 151 13:37:13 -976.209388 0.000132 BFGS: 152 13:37:14 -976.209827 0.000003 BFGS: 153 13:37:15 -976.209845 0.000001 BFGS: 154 13:37:16 -976.209847 0.000002 BFGS: 155 13:37:17 -976.209846 0.000001 BFGS: 156 13:37:18 -976.209845 0.000001 BFGS: 157 13:37:19 -976.209841 0.000001 BFGS: 158 13:37:20 -976.209841 0.000001 BFGS: 159 13:37:21 -976.209841 0.000001 BFGS: 160 13:37:22 -976.209389 0.000131 BFGS: 161 13:37:23 -976.209373 0.000129 BFGS: 162 13:37:24 -976.209863 0.000004 BFGS: 163 13:37:25 -976.209390 0.000132 BFGS: 164 13:37:25 -976.209826 0.000004 BFGS: 165 13:37:26 -976.209865 0.000003 BFGS: 166 13:37:28 -976.209856 0.000002 BFGS: 167 13:37:29 -976.209861 0.000002 BFGS: 168 13:37:29 -976.209860 0.000002 BFGS: 169 13:37:30 -976.209846 0.000001 BFGS: 170 13:37:31 -976.209847 0.000002 BFGS: 171 13:37:33 -976.209860 0.000002 BFGS: 172 13:37:34 -976.209845 0.000001 BFGS: 173 13:37:35 -976.209846 0.000002 BFGS: 174 13:37:36 -976.209846 0.000002 BFGS: 175 13:37:37 -976.209847 0.000002 BFGS: 176 13:37:38 -976.209847 0.000002 BFGS: 177 13:37:39 -976.209847 0.000002 BFGS: 178 13:37:40 -976.209847 0.000002 BFGS: 179 13:37:40 -976.209847 0.000002 BFGS: 180 13:37:41 -976.209847 0.000002 BFGS: 181 13:37:42 -976.209395 0.000131 BFGS: 182 13:37:43 -976.209876 0.000003 BFGS: 183 13:37:44 -976.209863 0.000003 BFGS: 184 13:37:45 -976.209861 0.000002 BFGS: 185 13:37:46 -976.209847 0.000001 BFGS: 186 13:37:47 -976.209847 0.000002 BFGS: 187 13:37:48 -976.209847 0.000002 BFGS: 188 13:37:49 -976.209847 0.000002 BFGS: 189 13:37:50 -976.209847 0.000002 BFGS: 190 13:37:50 -976.209847 0.000002 BFGS: 191 13:37:51 -976.209847 0.000002 BFGS: 192 13:37:52 -976.209847 0.000002 BFGS: 193 13:37:53 -976.209847 0.000002 BFGS: 194 13:37:54 -976.209847 0.000002 BFGS: 195 13:37:55 -976.209846 0.000002 BFGS: 196 13:37:56 -976.209846 0.000002 BFGS: 197 13:37:57 -976.209846 0.000002 BFGS: 198 13:37:58 -976.209845 0.000002 BFGS: 199 13:37:58 -976.209846 0.000002 BFGS: 200 13:37:59 -976.209395 0.000131 BFGS: 201 13:38:00 -976.209873 0.000003 BFGS: 202 13:38:01 -976.209863 0.000002 BFGS: 203 13:38:02 -976.209847 0.000001 BFGS: 204 13:38:03 -976.209847 0.000002 BFGS: 205 13:38:04 -976.209847 0.000002 BFGS: 206 13:38:05 -976.209847 0.000002 BFGS: 207 13:38:06 -976.209847 0.000002 BFGS: 208 13:38:07 -976.209847 0.000002 BFGS: 209 13:38:08 -976.209846 0.000002 BFGS: 210 13:38:09 -976.209846 0.000002 BFGS: 211 13:38:10 -976.209845 0.000002 BFGS: 212 13:38:11 -976.209846 0.000002 BFGS: 213 13:38:12 -976.209846 0.000002 BFGS: 214 13:38:13 -976.209845 0.000002 BFGS: 215 13:38:14 -976.209846 0.000002 BFGS: 216 13:38:15 -976.209845 0.000002 BFGS: 217 13:38:16 -976.209846 0.000002 BFGS: 218 13:38:16 -976.209845 0.000002 BFGS: 219 13:38:17 -976.209846 0.000001 BFGS: 220 13:38:18 -976.209845 0.000001 BFGS: 221 13:38:19 -976.209846 0.000001 BFGS: 222 13:38:20 -976.209845 0.000001 BFGS: 223 13:38:21 -976.209845 0.000001 BFGS: 224 13:38:22 -976.209846 0.000001 BFGS: 225 13:38:23 -976.209845 0.000001 BFGS: 226 13:38:23 -976.209845 0.000001 BFGS: 227 13:38:24 -976.209845 0.000001 BFGS: 228 13:38:25 -976.209843 0.000001 BFGS: 229 13:38:26 -976.209841 0.000001 BFGS: 230 13:38:27 -976.209389 0.000131 BFGS: 231 13:38:28 -976.209872 0.000003 BFGS: 232 13:38:29 -976.209863 0.000002 BFGS: 233 13:38:30 -976.209846 0.000001 BFGS: 234 13:38:30 -976.209847 0.000001 BFGS: 235 13:38:31 -976.209847 0.000002 BFGS: 236 13:38:32 -976.209845 0.000002 BFGS: 237 13:38:33 -976.209847 0.000002 BFGS: 238 13:38:34 -976.209845 0.000001 BFGS: 239 13:38:35 -976.209846 0.000001 BFGS: 240 13:38:36 -976.209845 0.000001 BFGS: 241 13:38:37 -976.209845 0.000001 BFGS: 242 13:38:38 -976.209846 0.000001 BFGS: 243 13:38:39 -976.209845 0.000001 BFGS: 244 13:38:40 -976.209845 0.000001 BFGS: 245 13:38:41 -976.209845 0.000001 BFGS: 246 13:38:42 -976.209841 0.000001 BFGS: 247 13:38:43 -976.209841 0.000001 BFGS: 248 13:38:43 -976.209841 0.000001 BFGS: 249 13:38:44 -976.209841 0.000001 BFGS: 250 13:38:45 -976.209841 0.000001 BFGS: 251 13:38:46 -976.209841 0.000001 BFGS: 252 13:38:47 -976.209841 0.000001 BFGS: 253 13:38:48 -976.209841 0.000001 BFGS: 254 13:38:49 -976.209841 0.000001 BFGS: 255 13:38:50 -976.209841 0.000001 BFGS: 256 13:38:51 -976.209841 0.000001 BFGS: 257 13:38:51 -976.209841 0.000001 BFGS: 258 13:38:52 -976.209841 0.000001 BFGS: 259 13:38:53 -976.209841 0.000001 BFGS: 260 13:38:54 -976.209841 0.000001 BFGS: 261 13:38:55 -976.209389 0.000131 BFGS: 262 13:38:56 -976.209420 0.000130 BFGS: 263 13:38:57 -976.209376 0.000129 BFGS: 264 13:38:58 -976.209829 0.000003 BFGS: 265 13:38:59 -976.209868 0.000003 BFGS: 266 13:39:00 -976.209405 0.000130 BFGS: 267 13:39:01 -976.209862 0.000004 BFGS: 268 13:39:02 -976.209857 0.000002 BFGS: 269 13:39:03 -976.209861 0.000003 BFGS: 270 13:39:04 -976.209860 0.000002 BFGS: 271 13:39:05 -976.209408 0.000130 BFGS: 272 13:39:06 -976.209416 0.000130 BFGS: 273 13:39:07 -976.209825 0.000004 BFGS: 274 13:39:08 -976.209859 0.000003 BFGS: 275 13:39:09 -976.209853 0.000003 BFGS: 276 13:39:09 -976.209858 0.000003 BFGS: 277 13:39:10 -976.209857 0.000003 BFGS: 278 13:39:11 -976.209856 0.000003 BFGS: 279 13:39:12 -976.209856 0.000003 BFGS: 280 13:39:13 -976.209853 0.000002 BFGS: 281 13:39:14 -976.209853 0.000002 BFGS: 282 13:39:15 -976.209857 0.000003 BFGS: 283 13:39:16 -976.209857 0.000003 BFGS: 284 13:39:17 -976.209857 0.000002 BFGS: 285 13:39:18 -976.209857 0.000002 BFGS: 286 13:39:19 -976.209392 0.000131 BFGS: 287 13:39:20 -976.209866 0.000003 BFGS: 288 13:39:20 -976.209412 0.000130 BFGS: 289 13:39:21 -976.209864 0.000003 BFGS: 290 13:39:22 -976.209854 0.000003 BFGS: 291 13:39:23 -976.209859 0.000003 BFGS: 292 13:39:25 -976.209406 0.000130 BFGS: 293 13:39:25 -976.209863 0.000003 BFGS: 294 13:39:26 -976.209852 0.000003 BFGS: 295 13:39:27 -976.209857 0.000003 BFGS: 296 13:39:28 -976.209856 0.000003 BFGS: 297 13:39:29 -976.209855 0.000003 BFGS: 298 13:39:31 -976.209853 0.000003 BFGS: 299 13:39:32 -976.209400 0.000130 BFGS: 300 13:39:33 -976.209862 0.000004 BFGS: 301 13:39:34 -976.209859 0.000003 BFGS: 302 13:39:34 -976.209857 0.000003 BFGS: 303 13:39:36 -976.209856 0.000003 BFGS: 304 13:39:37 -976.209853 0.000003 BFGS: 305 13:39:37 -976.209401 0.000130 BFGS: 306 13:39:38 -976.209858 0.000004 BFGS: 307 13:39:39 -976.209859 0.000003 BFGS: 308 13:39:40 -976.209857 0.000003 BFGS: 309 13:39:41 -976.209855 0.000003 BFGS: 310 13:39:42 -976.209853 0.000003 BFGS: 311 13:39:43 -976.209853 0.000003 BFGS: 312 13:39:44 -976.209853 0.000003 BFGS: 313 13:39:45 -976.209852 0.000003 BFGS: 314 13:39:46 -976.209852 0.000003 BFGS: 315 13:39:47 -976.209852 0.000003 BFGS: 316 13:39:48 -976.209852 0.000003 BFGS: 317 13:39:49 -976.209852 0.000003 BFGS: 318 13:39:50 -976.209852 0.000003 BFGS: 319 13:39:51 -976.209852 0.000003 BFGS: 320 13:39:51 -976.209853 0.000003 BFGS: 321 13:39:52 -976.209856 0.000003 BFGS: 322 13:39:53 -976.209856 0.000003 BFGS: 323 13:39:54 -976.209857 0.000003 BFGS: 324 13:39:55 -976.209406 0.000130 BFGS: 325 13:39:56 -976.209862 0.000003 BFGS: 326 13:39:57 -976.209861 0.000003 BFGS: 327 13:39:58 -976.209408 0.000130 BFGS: 328 13:39:59 -976.209863 0.000004 BFGS: 329 13:40:00 -976.209854 0.000003 BFGS: 330 13:40:01 -976.209407 0.000130 BFGS: 331 13:40:02 -976.209863 0.000004 BFGS: 332 13:40:03 -976.209853 0.000003 BFGS: 333 13:40:05 -976.209858 0.000003 BFGS: 334 13:40:05 -976.209404 0.000130 BFGS: 335 13:40:06 -976.209859 0.000004 BFGS: 336 13:40:07 -976.209852 0.000003 BFGS: 337 13:40:08 -976.209857 0.000003 BFGS: 338 13:40:09 -976.209404 0.000130 BFGS: 339 13:40:10 -976.209859 0.000004 BFGS: 340 13:40:11 -976.209852 0.000003 BFGS: 341 13:40:12 -976.209859 0.000003 BFGS: 342 13:40:13 -976.209407 0.000130 BFGS: 343 13:40:14 -976.209859 0.000004 BFGS: 344 13:40:15 -976.209852 0.000003 BFGS: 345 13:40:16 -976.209860 0.000003 BFGS: 346 13:40:17 -976.209858 0.000003 BFGS: 347 13:40:18 -976.209858 0.000003 BFGS: 348 13:40:19 -976.209405 0.000130 BFGS: 349 13:40:20 -976.209858 0.000004 BFGS: 350 13:40:20 -976.209852 0.000003 BFGS: 351 13:40:21 -976.209859 0.000003 BFGS: 352 13:40:22 -976.209858 0.000003 BFGS: 353 13:40:23 -976.209856 0.000003 BFGS: 354 13:40:24 -976.209856 0.000003 BFGS: 355 13:40:25 -976.209856 0.000003 BFGS: 356 13:40:26 -976.209401 0.000130 BFGS: 357 13:40:27 -976.209858 0.000004 BFGS: 358 13:40:28 -976.209858 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0.000010 BFGS: 9939 14:41:53 -976.209838 0.000010 BFGS: 9940 14:41:53 -976.209838 0.000010 BFGS: 9941 14:41:53 -976.209837 0.000010 BFGS: 9942 14:41:53 -976.209837 0.000010 BFGS: 9943 14:41:54 -976.209837 0.000010 BFGS: 9944 14:41:54 -976.209837 0.000010 BFGS: 9945 14:41:54 -976.209837 0.000010 BFGS: 9946 14:41:54 -976.209837 0.000010 BFGS: 9947 14:41:55 -976.209837 0.000010 BFGS: 9948 14:41:55 -976.209837 0.000010 BFGS: 9949 14:41:55 -976.209837 0.000010 BFGS: 9950 14:41:55 -976.209837 0.000010 BFGS: 9951 14:41:55 -976.209837 0.000010 BFGS: 9952 14:41:56 -976.209384 0.000123 BFGS: 9953 14:41:56 -976.209853 0.000011 BFGS: 9954 14:41:56 -976.209392 0.000123 BFGS: 9955 14:41:56 -976.209861 0.000011 BFGS: 9956 14:41:57 -976.209394 0.000122 BFGS: 9957 14:41:57 -976.209862 0.000011 BFGS: 9958 14:41:57 -976.209397 0.000122 BFGS: 9959 14:41:57 -976.209861 0.000011 BFGS: 9960 14:41:57 -976.209849 0.000011 BFGS: 9961 14:41:58 -976.209843 0.000010 BFGS: 9962 14:41:58 -976.209840 0.000010 BFGS: 9963 14:41:58 -976.209838 0.000010 BFGS: 9964 14:41:58 -976.209838 0.000010 BFGS: 9965 14:41:58 -976.209838 0.000010 BFGS: 9966 14:41:59 -976.209837 0.000010 BFGS: 9967 14:41:59 -976.209837 0.000010 BFGS: 9968 14:41:59 -976.209837 0.000010 BFGS: 9969 14:41:59 -976.209384 0.000123 BFGS: 9970 14:41:59 -976.209854 0.000011 BFGS: 9971 14:42:00 -976.209844 0.000010 BFGS: 9972 14:42:00 -976.209840 0.000010 BFGS: 9973 14:42:00 -976.209838 0.000010 BFGS: 9974 14:42:00 -976.209838 0.000010 BFGS: 9975 14:42:01 -976.209838 0.000010 BFGS: 9976 14:42:01 -976.209837 0.000010 BFGS: 9977 14:42:01 -976.209837 0.000010 BFGS: 9978 14:42:01 -976.209837 0.000010 BFGS: 9979 14:42:02 -976.209837 0.000010 BFGS: 9980 14:42:02 -976.209836 0.000010 BFGS: 9981 14:42:02 -976.209836 0.000010 BFGS: 9982 14:42:02 -976.209384 0.000123 BFGS: 9983 14:42:02 -976.209853 0.000011 BFGS: 9984 14:42:03 -976.209844 0.000010 BFGS: 9985 14:42:03 -976.209842 0.000010 BFGS: 9986 14:42:03 -976.209840 0.000010 BFGS: 9987 14:42:03 -976.209839 0.000010 BFGS: 9988 14:42:04 -976.209384 0.000123 BFGS: 9989 14:42:04 -976.209853 0.000011 BFGS: 9990 14:42:04 -976.209392 0.000122 BFGS: 9991 14:42:04 -976.209861 0.000011 BFGS: 9992 14:42:05 -976.209848 0.000010 BFGS: 9993 14:42:05 -976.209390 0.000122 BFGS: 9994 14:42:05 -976.209860 0.000011 BFGS: 9995 14:42:05 -976.209845 0.000011 BFGS: 9996 14:42:05 -976.209843 0.000010 BFGS: 9997 14:42:06 -976.209840 0.000010 BFGS: 9998 14:42:06 -976.209838 0.000010 BFGS: 9999 14:42:06 -976.209838 0.000010 BFGS: 10000 14:42:06 -976.209837 0.000010 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.136636757719763e-06 eV/Angstrom Maximum stress component: 2.397534286013713e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 6.55095274e-01 1.55095274e-01] [7.50000000e-01 3.44904726e-01 1.55095274e-01] [7.50000000e-01 6.55095274e-01 8.44904726e-01] [2.50000000e-01 3.44904726e-01 8.44904726e-01] [1.55095274e-01 2.50000000e-01 6.55095274e-01] [1.55095274e-01 7.50000000e-01 3.44904726e-01] [8.44904726e-01 7.50000000e-01 6.55095274e-01] [8.44904726e-01 2.50000000e-01 3.44904726e-01] [6.55095274e-01 1.55095274e-01 2.50000000e-01] [3.44904726e-01 1.55095274e-01 7.50000000e-01] [6.55095274e-01 8.44904726e-01 7.50000000e-01] [3.44904726e-01 8.44904726e-01 2.50000000e-01] [7.50000000e-01 3.44904726e-01 8.44904726e-01] [2.50000000e-01 6.55095274e-01 8.44904726e-01] [2.50000000e-01 3.44904726e-01 1.55095274e-01] [7.50000000e-01 6.55095274e-01 1.55095274e-01] [8.44904726e-01 7.50000000e-01 3.44904726e-01] [8.44904726e-01 2.50000000e-01 6.55095274e-01] [1.55095274e-01 2.50000000e-01 3.44904726e-01] [1.55095274e-01 7.50000000e-01 6.55095274e-01] [3.44904726e-01 8.44904726e-01 7.50000000e-01] [6.55095274e-01 8.44904726e-01 2.50000000e-01] [3.44904726e-01 1.55095274e-01 2.50000000e-01] [6.55095274e-01 1.55095274e-01 7.50000000e-01] [4.11643471e-17 6.47699841e-01 8.08530748e-01] [4.11643471e-17 3.52300159e-01 8.08530748e-01] [4.11643471e-17 6.47699841e-01 1.91469252e-01] [4.11643471e-17 3.52300159e-01 1.91469252e-01] [8.08530748e-01 8.82894652e-34 6.47699841e-01] [8.08530748e-01 0.00000000e+00 3.52300159e-01] [1.91469252e-01 1.05947358e-34 6.47699841e-01] [1.91469252e-01 0.00000000e+00 3.52300159e-01] [6.47699841e-01 8.08530748e-01 2.05821736e-17] [3.52300159e-01 8.08530748e-01 2.05821736e-17] [6.47699841e-01 1.91469252e-01 2.05821736e-17] [3.52300159e-01 1.91469252e-01 2.05821736e-17] [1.47699841e-01 5.00000000e-01 6.91469252e-01] [8.52300159e-01 5.00000000e-01 6.91469252e-01] [1.47699841e-01 5.00000000e-01 3.08530748e-01] [8.52300159e-01 5.00000000e-01 3.08530748e-01] [5.00000000e-01 3.08530748e-01 8.52300159e-01] [5.00000000e-01 3.08530748e-01 1.47699841e-01] [5.00000000e-01 6.91469252e-01 8.52300159e-01] [5.00000000e-01 6.91469252e-01 1.47699841e-01] [3.08530748e-01 1.47699841e-01 5.00000000e-01] [3.08530748e-01 8.52300159e-01 5.00000000e-01] [6.91469252e-01 1.47699841e-01 5.00000000e-01] [6.91469252e-01 8.52300159e-01 5.00000000e-01] [2.50000000e-01 1.36564819e-01 6.36564819e-01] [7.50000000e-01 8.63435181e-01 6.36564819e-01] [7.50000000e-01 1.36564819e-01 3.63435181e-01] [2.50000000e-01 8.63435181e-01 3.63435181e-01] [6.36564819e-01 2.50000000e-01 1.36564819e-01] [6.36564819e-01 7.50000000e-01 8.63435181e-01] [3.63435181e-01 7.50000000e-01 1.36564819e-01] [3.63435181e-01 2.50000000e-01 8.63435181e-01] [1.36564819e-01 6.36564819e-01 2.50000000e-01] [8.63435181e-01 6.36564819e-01 7.50000000e-01] [1.36564819e-01 3.63435181e-01 7.50000000e-01] [8.63435181e-01 3.63435181e-01 2.50000000e-01] [7.50000000e-01 8.63435181e-01 3.63435181e-01] [2.50000000e-01 1.36564819e-01 3.63435181e-01] [2.50000000e-01 8.63435181e-01 6.36564819e-01] [7.50000000e-01 1.36564819e-01 6.36564819e-01] [3.63435181e-01 7.50000000e-01 8.63435181e-01] [3.63435181e-01 2.50000000e-01 1.36564819e-01] [6.36564819e-01 2.50000000e-01 8.63435181e-01] [6.36564819e-01 7.50000000e-01 1.36564819e-01] [8.63435181e-01 3.63435181e-01 7.50000000e-01] [1.36564819e-01 3.63435181e-01 2.50000000e-01] [8.63435181e-01 6.36564819e-01 2.50000000e-01] [1.36564819e-01 6.36564819e-01 7.50000000e-01]] cellpar = Cell([[10.906906847462167, 1.0853355962654236e-30, -1.0201559704314665e-31], [8.168015199582911e-31, 10.906906847462167, 4.436884635946665e-18], [9.998956141585854e-32, 4.436884635946629e-18, 10.906906847462167]]) forces = [[ 2.40586184e-23 -3.24706975e-06 -3.24706975e-06] [-2.40586184e-23 3.24706975e-06 -3.24706975e-06] [ 1.20293092e-23 -3.24706975e-06 3.24706975e-06] [ 2.72935730e-37 3.24706975e-06 3.24706975e-06] [-3.24706975e-06 -1.32089456e-24 -3.24706975e-06] [-3.24706975e-06 1.32089456e-24 3.24706975e-06] [ 3.24706975e-06 -1.32089456e-24 -3.24706975e-06] [ 3.24706975e-06 -2.27377238e-23 3.24706975e-06] [-3.24706975e-06 -3.24706975e-06 -1.32089456e-24] [ 3.24706975e-06 -3.24706975e-06 -1.32089456e-24] [-3.24706975e-06 3.24706975e-06 -1.07084146e-23] [ 3.24706975e-06 3.24706975e-06 -2.27377238e-23] [-2.40586184e-23 3.24706975e-06 3.24706975e-06] [ 2.40586184e-23 -3.24706975e-06 3.24706975e-06] [-1.20293092e-23 3.24706975e-06 -3.24706975e-06] [-2.72935730e-37 -3.24706975e-06 -3.24706975e-06] [ 3.24706975e-06 1.32089456e-24 3.24706975e-06] [ 3.24706975e-06 -1.32089456e-24 -3.24706975e-06] [-3.24706975e-06 1.32089456e-24 3.24706975e-06] [-3.24706975e-06 2.27377238e-23 -3.24706975e-06] [ 3.24706975e-06 3.24706975e-06 1.32089456e-24] [-3.24706975e-06 3.24706975e-06 1.32089456e-24] [ 3.24706975e-06 -3.24706975e-06 1.07084146e-23] [-3.24706975e-06 -3.24706975e-06 2.27377238e-23] [-2.56941714e-37 -3.65736568e-06 1.84921814e-06] [ 2.90847295e-37 3.65736568e-06 1.84921814e-06] [-2.90847295e-37 -3.65736568e-06 -1.84921814e-06] [ 2.56941714e-37 3.65736568e-06 -1.84921814e-06] [ 1.84921814e-06 -1.48780125e-24 -3.65736568e-06] [ 1.84921814e-06 1.48780125e-24 3.65736568e-06] [-1.84921814e-06 -1.48780125e-24 -3.65736568e-06] [-1.84921814e-06 1.48780125e-24 3.65736568e-06] [-3.65736568e-06 1.84921814e-06 7.52254296e-25] [ 3.65736568e-06 1.84921814e-06 7.52254296e-25] [-3.65736568e-06 -1.84921814e-06 -7.52254296e-25] [ 3.65736568e-06 -1.84921814e-06 -7.52254296e-25] [-3.65736568e-06 -7.52254296e-25 -1.84921814e-06] [ 3.65736568e-06 -7.52254296e-25 -1.84921814e-06] [-3.65736568e-06 7.52254296e-25 1.84921814e-06] [ 3.65736568e-06 7.52254296e-25 1.84921814e-06] [ 1.72014174e-37 1.84921814e-06 3.65736568e-06] [ 1.04956044e-37 1.84921814e-06 -3.65736568e-06] [-1.04956044e-37 -1.84921814e-06 3.65736568e-06] [-1.72014174e-37 -1.84921814e-06 -3.65736568e-06] [ 1.84921814e-06 -3.65736568e-06 -1.48780125e-24] [ 1.84921814e-06 3.65736568e-06 1.48780125e-24] [-1.84921814e-06 -3.65736568e-06 -1.48780125e-24] [-1.84921814e-06 3.65736568e-06 1.48780125e-24] [-4.81172367e-23 7.13663676e-06 7.13663676e-06] [ 4.81172367e-23 -7.13663676e-06 7.13663676e-06] [ 2.40586184e-23 7.13663676e-06 -7.13663676e-06] [-2.40586184e-23 -7.13663676e-06 -7.13663676e-06] [ 7.13663676e-06 -6.92727008e-23 7.13663676e-06] [ 7.13663676e-06 -2.69617727e-23 -7.13663676e-06] [-7.13663676e-06 7.50790094e-23 7.13663676e-06] [-7.13663676e-06 -2.69617727e-23 -7.13663676e-06] [ 7.13663676e-06 7.13663676e-06 -6.92727008e-23] [-7.13663676e-06 7.13663676e-06 -2.11554640e-23] [ 7.13663676e-06 -7.13663676e-06 -2.69617727e-23] [-7.13663676e-06 -7.13663676e-06 -5.10203911e-23] [ 4.81172367e-23 -7.13663676e-06 -7.13663676e-06] [-4.81172367e-23 7.13663676e-06 -7.13663676e-06] [-2.40586184e-23 -7.13663676e-06 7.13663676e-06] [ 2.40586184e-23 7.13663676e-06 7.13663676e-06] [-7.13663676e-06 6.92727008e-23 -7.13663676e-06] [-7.13663676e-06 2.69617727e-23 7.13663676e-06] [ 7.13663676e-06 -7.50790094e-23 -7.13663676e-06] [ 7.13663676e-06 2.69617727e-23 7.13663676e-06] [-7.13663676e-06 -7.13663676e-06 6.92727008e-23] [ 7.13663676e-06 -7.13663676e-06 2.11554640e-23] [-7.13663676e-06 7.13663676e-06 2.69617727e-23] [ 7.13663676e-06 7.13663676e-06 5.10203911e-23]] stress = [-2.39753429e-07 -2.39753429e-07 -2.39753429e-07 1.05549817e-25 -2.76303244e-34 -4.36576551e-53] energy per atom = -13.55846996354026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0