element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 14:52:05 -326.152459 1.565507 BFGS: 1 14:52:05 -326.530859 1.180915 BFGS: 2 14:52:05 -326.805318 0.470968 BFGS: 3 14:52:05 -326.834353 0.275533 BFGS: 4 14:52:05 -326.851182 0.276079 BFGS: 5 14:52:05 -326.861894 0.272336 BFGS: 6 14:52:06 -326.876290 0.242989 BFGS: 7 14:52:06 -326.881529 0.213780 BFGS: 8 14:52:06 -326.879827 0.188677 BFGS: 9 14:52:06 -326.884482 0.157141 BFGS: 10 14:52:06 -326.889255 0.224901 BFGS: 11 14:52:06 -326.899138 0.233449 BFGS: 12 14:52:06 -326.906337 0.163808 BFGS: 13 14:52:07 -326.911721 0.159250 BFGS: 14 14:52:07 -326.913736 0.105088 BFGS: 15 14:52:07 -326.915693 0.075554 BFGS: 16 14:52:07 -326.916461 0.078534 BFGS: 17 14:52:07 -326.916736 0.082187 BFGS: 18 14:52:07 -326.916933 0.085204 BFGS: 19 14:52:07 -326.917538 0.089001 BFGS: 20 14:52:07 -326.918954 0.109218 BFGS: 21 14:52:08 -326.922713 0.154778 BFGS: 22 14:52:08 -326.925277 0.170293 BFGS: 23 14:52:08 -326.930047 0.165650 BFGS: 24 14:52:08 -326.932740 0.146682 BFGS: 25 14:52:08 -326.935094 0.114595 BFGS: 26 14:52:08 -326.937419 0.070887 BFGS: 27 14:52:08 -326.938308 0.022411 BFGS: 28 14:52:09 -326.938335 0.020471 BFGS: 29 14:52:09 -326.938352 0.019589 BFGS: 30 14:52:09 -326.938397 0.020663 BFGS: 31 14:52:09 -326.938466 0.022800 BFGS: 32 14:52:09 -326.938620 0.035192 BFGS: 33 14:52:09 -326.939109 0.047152 BFGS: 34 14:52:09 -326.940406 0.049344 BFGS: 35 14:52:09 -326.941591 0.032072 BFGS: 36 14:52:10 -326.941789 0.009254 BFGS: 37 14:52:10 -326.941831 0.000671 BFGS: 38 14:52:10 -326.941838 0.000146 BFGS: 39 14:52:10 -326.941836 0.000027 BFGS: 40 14:52:10 -326.941839 0.000003 BFGS: 41 14:52:10 -326.941835 0.000001 BFGS: 42 14:52:10 -326.941838 0.000000 BFGS: 43 14:52:10 -326.941840 0.000007 BFGS: 44 14:52:11 -326.941839 0.000001 BFGS: 45 14:52:11 -326.941836 0.000000 BFGS: 46 14:52:11 -326.941835 0.000001 BFGS: 47 14:52:11 -326.941839 0.000000 BFGS: 48 14:52:11 -326.941831 0.000011 BFGS: 49 14:52:11 -326.941833 0.000001 BFGS: 50 14:52:11 -326.941838 0.000001 BFGS: 51 14:52:12 -326.941838 0.000000 BFGS: 52 14:52:12 -326.941838 0.000034 BFGS: 53 14:52:12 -326.941838 0.000001 BFGS: 54 14:52:12 -326.941839 0.000000 BFGS: 55 14:52:12 -326.941835 0.000000 BFGS: 56 14:52:12 -326.941833 0.000000 BFGS: 57 14:52:12 -326.941840 0.000006 BFGS: 58 14:52:13 -326.941836 0.000001 BFGS: 59 14:52:13 -326.941833 0.000001 BFGS: 60 14:52:13 -326.941834 0.000000 BFGS: 61 14:52:13 -326.941839 0.000000 BFGS: 62 14:52:13 -326.941835 0.000000 BFGS: 63 14:52:13 -326.941834 0.000000 BFGS: 64 14:52:13 -326.941834 0.000000 BFGS: 65 14:52:14 -326.941841 0.000000 BFGS: 66 14:52:14 -326.941835 0.000001 BFGS: 67 14:52:14 -326.941833 0.000000 BFGS: 68 14:52:14 -326.941840 0.000000 BFGS: 69 14:52:14 -326.941834 0.000000 BFGS: 70 14:52:14 -326.941834 0.000000 BFGS: 71 14:52:14 -326.941834 0.000000 BFGS: 72 14:52:14 -326.941834 0.000000 BFGS: 73 14:52:15 -326.941835 0.000000 BFGS: 74 14:52:15 -326.941837 0.000000 BFGS: 75 14:52:15 -326.941835 0.000000 BFGS: 76 14:52:15 -326.941834 0.000000 BFGS: 77 14:52:15 -326.941834 0.000000 BFGS: 78 14:52:15 -326.941835 0.000000 BFGS: 79 14:52:15 -326.941835 0.000000 BFGS: 80 14:52:16 -326.941834 0.000000 BFGS: 81 14:52:16 -326.941839 0.000020 BFGS: 82 14:52:16 -326.941834 0.000009 BFGS: 83 14:52:16 -326.941843 0.000017 BFGS: 84 14:52:16 -326.941838 0.000004 BFGS: 85 14:52:16 -326.941826 0.000003 BFGS: 86 14:52:16 -326.941837 0.000002 BFGS: 87 14:52:17 -326.941831 0.000004 BFGS: 88 14:52:17 -326.941844 0.000003 BFGS: 89 14:52:17 -326.941839 0.000003 BFGS: 90 14:52:17 -326.941833 0.000004 BFGS: 91 14:52:17 -326.941845 0.000003 BFGS: 92 14:52:17 -326.941834 0.000003 BFGS: 93 14:52:17 -326.941838 0.000001 BFGS: 94 14:52:17 -326.941838 0.000000 BFGS: 95 14:52:18 -326.941837 0.000001 BFGS: 96 14:52:18 -326.941840 0.000001 BFGS: 97 14:52:18 -326.941834 0.000001 BFGS: 98 14:52:18 -326.941830 0.000001 BFGS: 99 14:52:18 -326.941837 0.000002 BFGS: 100 14:52:18 -326.941882 0.000034 BFGS: 101 14:52:18 -326.941840 0.000010 BFGS: 102 14:52:19 -326.941830 0.000005 BFGS: 103 14:52:19 -326.941836 0.000001 BFGS: 104 14:52:19 -326.941837 0.000001 BFGS: 105 14:52:19 -326.941835 0.000001 BFGS: 106 14:52:19 -326.941838 0.000000 BFGS: 107 14:52:19 -326.941837 0.000000 BFGS: 108 14:52:19 -326.941838 0.000000 BFGS: 109 14:52:20 -326.941838 0.000000 BFGS: 110 14:52:20 -326.941838 0.000000 BFGS: 111 14:52:20 -326.941838 0.000000 BFGS: 112 14:52:20 -326.941841 0.000020 BFGS: 113 14:52:20 -326.941838 0.000017 BFGS: 114 14:52:20 -326.941834 0.000007 BFGS: 115 14:52:20 -326.941831 0.000002 BFGS: 116 14:52:21 -326.941836 0.000002 BFGS: 117 14:52:21 -326.941826 0.000001 BFGS: 118 14:52:21 -326.941828 0.000000 BFGS: 119 14:52:21 -326.941833 0.000001 BFGS: 120 14:52:21 -326.941834 0.000000 BFGS: 121 14:52:21 -326.941835 0.000000 BFGS: 122 14:52:21 -326.941835 0.000001 BFGS: 123 14:52:22 -326.941826 0.000001 BFGS: 124 14:52:22 -326.941881 0.000034 BFGS: 125 14:52:22 -326.941835 0.000014 BFGS: 126 14:52:22 -326.941837 0.000003 BFGS: 127 14:52:22 -326.941837 0.000001 BFGS: 128 14:52:22 -326.941836 0.000000 BFGS: 129 14:52:22 -326.941835 0.000000 BFGS: 130 14:52:23 -326.941833 0.000000 BFGS: 131 14:52:23 -326.941835 0.000000 BFGS: 132 14:52:23 -326.941834 0.000000 BFGS: 133 14:52:23 -326.941833 0.000000 BFGS: 134 14:52:23 -326.941835 0.000000 BFGS: 135 14:52:23 -326.941834 0.000000 BFGS: 136 14:52:23 -326.941834 0.000000 BFGS: 137 14:52:24 -326.941833 0.000000 BFGS: 138 14:52:24 -326.941835 0.000000 BFGS: 139 14:52:24 -326.941834 0.000000 BFGS: 140 14:52:24 -326.941834 0.000000 BFGS: 141 14:52:24 -326.941833 0.000000 BFGS: 142 14:52:24 -326.941835 0.000000 BFGS: 143 14:52:25 -326.941834 0.000000 BFGS: 144 14:52:25 -326.941834 0.000000 BFGS: 145 14:52:25 -326.941833 0.000000 BFGS: 146 14:52:25 -326.941835 0.000000 BFGS: 147 14:52:25 -326.941884 0.000034 BFGS: 148 14:52:25 -326.941838 0.000005 BFGS: 149 14:52:25 -326.941834 0.000002 BFGS: 150 14:52:26 -326.941831 0.000000 BFGS: 151 14:52:26 -326.941836 0.000001 BFGS: 152 14:52:26 -326.941835 0.000000 BFGS: 153 14:52:26 -326.941838 0.000020 BFGS: 154 14:52:26 -326.941834 0.000010 BFGS: 155 14:52:26 -326.941837 0.000006 BFGS: 156 14:52:27 -326.941834 0.000001 BFGS: 157 14:52:27 -326.941836 0.000001 BFGS: 158 14:52:27 -326.941834 0.000000 BFGS: 159 14:52:27 -326.941834 0.000000 BFGS: 160 14:52:27 -326.941834 0.000000 BFGS: 161 14:52:27 -326.941834 0.000000 BFGS: 162 14:52:28 -326.941834 0.000000 BFGS: 163 14:52:28 -326.941834 0.000000 BFGS: 164 14:52:28 -326.941838 0.000020 BFGS: 165 14:52:28 -326.941834 0.000017 BFGS: 166 14:52:28 -326.941835 0.000009 BFGS: 167 14:52:28 -326.941883 0.000034 BFGS: 168 14:52:29 -326.941842 0.000008 BFGS: 169 14:52:29 -326.941836 0.000002 BFGS: 170 14:52:29 -326.941835 0.000000 BFGS: 171 14:52:29 -326.941835 0.000000 BFGS: 172 14:52:29 -326.941834 0.000000 BFGS: 173 14:52:30 -326.941834 0.000000 BFGS: 174 14:52:30 -326.941834 0.000000 BFGS: 175 14:52:30 -326.941834 0.000000 BFGS: 176 14:52:30 -326.941833 0.000000 BFGS: 177 14:52:30 -326.941834 0.000000 BFGS: 178 14:52:30 -326.941834 0.000000 BFGS: 179 14:52:30 -326.941834 0.000000 BFGS: 180 14:52:31 -326.941834 0.000000 BFGS: 181 14:52:31 -326.941833 0.000000 BFGS: 182 14:52:31 -326.941834 0.000000 BFGS: 183 14:52:31 -326.941833 0.000000 BFGS: 184 14:52:31 -326.941834 0.000000 BFGS: 185 14:52:31 -326.941834 0.000000 BFGS: 186 14:52:32 -326.941834 0.000000 BFGS: 187 14:52:32 -326.941834 0.000000 BFGS: 188 14:52:32 -326.941835 0.000000 BFGS: 189 14:52:32 -326.941834 0.000000 BFGS: 190 14:52:32 -326.941835 0.000000 BFGS: 191 14:52:32 -326.941834 0.000000 BFGS: 192 14:52:33 -326.941835 0.000000 BFGS: 193 14:52:33 -326.941834 0.000000 BFGS: 194 14:52:33 -326.941834 0.000000 BFGS: 195 14:52:33 -326.941834 0.000000 BFGS: 196 14:52:33 -326.941834 0.000000 BFGS: 197 14:52:33 -326.941834 0.000000 BFGS: 198 14:52:34 -326.941834 0.000000 BFGS: 199 14:52:34 -326.941883 0.000034 BFGS: 200 14:52:34 -326.941833 0.000004 BFGS: 201 14:52:34 -326.941839 0.000002 BFGS: 202 14:52:34 -326.941834 0.000001 BFGS: 203 14:52:34 -326.941834 0.000000 BFGS: 204 14:52:35 -326.941835 0.000000 BFGS: 205 14:52:35 -326.941834 0.000000 BFGS: 206 14:52:35 -326.941835 0.000000 BFGS: 207 14:52:35 -326.941834 0.000000 BFGS: 208 14:52:36 -326.941835 0.000000 BFGS: 209 14:52:36 -326.941838 0.000020 BFGS: 210 14:52:36 -326.941834 0.000012 BFGS: 211 14:52:36 -326.941834 0.000007 BFGS: 212 14:52:37 -326.941833 0.000001 BFGS: 213 14:52:37 -326.941836 0.000000 BFGS: 214 14:52:37 -326.941834 0.000000 BFGS: 215 14:52:37 -326.941834 0.000000 BFGS: 216 14:52:38 -326.941834 0.000000 BFGS: 217 14:52:38 -326.941834 0.000000 BFGS: 218 14:52:38 -326.941834 0.000000 BFGS: 219 14:52:38 -326.941834 0.000000 BFGS: 220 14:52:39 -326.941837 0.000020 BFGS: 221 14:52:39 -326.941839 0.000019 BFGS: 222 14:52:39 -326.941832 0.000009 BFGS: 223 14:52:39 -326.941839 0.000001 BFGS: 224 14:52:39 -326.941834 0.000000 BFGS: 225 14:52:39 -326.941834 0.000000 BFGS: 226 14:52:40 -326.941834 0.000000 BFGS: 227 14:52:40 -326.941833 0.000000 BFGS: 228 14:52:40 -326.941834 0.000000 BFGS: 229 14:52:40 -326.941833 0.000000 BFGS: 230 14:52:40 -326.941834 0.000000 BFGS: 231 14:52:41 -326.941833 0.000000 BFGS: 232 14:52:41 -326.941834 0.000000 BFGS: 233 14:52:41 -326.941832 0.000000 BFGS: 234 14:52:41 -326.941834 0.000000 BFGS: 235 14:52:42 -326.941832 0.000000 BFGS: 236 14:52:42 -326.941834 0.000000 BFGS: 237 14:52:42 -326.941832 0.000000 BFGS: 238 14:52:42 -326.941834 0.000000 BFGS: 239 14:52:43 -326.941832 0.000000 BFGS: 240 14:52:43 -326.941834 0.000000 BFGS: 241 14:52:43 -326.941832 0.000000 BFGS: 242 14:52:43 -326.941834 0.000000 BFGS: 243 14:52:44 -326.941832 0.000000 BFGS: 244 14:52:44 -326.941834 0.000000 BFGS: 245 14:52:44 -326.941832 0.000000 BFGS: 246 14:52:44 -326.941834 0.000000 BFGS: 247 14:52:44 -326.941832 0.000000 BFGS: 248 14:52:45 -326.941834 0.000000 BFGS: 249 14:52:45 -326.941832 0.000000 BFGS: 250 14:52:45 -326.941834 0.000000 BFGS: 251 14:52:46 -326.941832 0.000000 BFGS: 252 14:52:46 -326.941834 0.000000 BFGS: 253 14:52:46 -326.941832 0.000000 BFGS: 254 14:52:47 -326.941834 0.000000 BFGS: 255 14:52:47 -326.941832 0.000000 BFGS: 256 14:52:47 -326.941834 0.000000 BFGS: 257 14:52:48 -326.941832 0.000000 BFGS: 258 14:52:48 -326.941834 0.000000 BFGS: 259 14:52:48 -326.941832 0.000000 BFGS: 260 14:52:49 -326.941834 0.000000 BFGS: 261 14:52:49 -326.941832 0.000000 BFGS: 262 14:52:49 -326.941832 0.000000 BFGS: 263 14:52:49 -326.941834 0.000000 BFGS: 264 14:52:49 -326.941832 0.000000 BFGS: 265 14:52:50 -326.941834 0.000000 BFGS: 266 14:52:50 -326.941832 0.000000 BFGS: 267 14:52:50 -326.941832 0.000000 BFGS: 268 14:52:51 -326.941834 0.000000 BFGS: 269 14:52:51 -326.941832 0.000000 BFGS: 270 14:52:51 -326.941834 0.000000 BFGS: 271 14:52:52 -326.941832 0.000000 BFGS: 272 14:52:52 -326.941832 0.000000 BFGS: 273 14:52:52 -326.941834 0.000000 BFGS: 274 14:52:53 -326.941832 0.000000 BFGS: 275 14:52:53 -326.941838 0.000020 BFGS: 276 14:52:53 -326.941832 0.000018 BFGS: 277 14:52:53 -326.941831 0.000009 BFGS: 278 14:52:54 -326.941839 0.000001 BFGS: 279 14:52:54 -326.941833 0.000000 BFGS: 280 14:52:54 -326.941833 0.000000 BFGS: 281 14:52:54 -326.941833 0.000000 BFGS: 282 14:52:55 -326.941833 0.000000 BFGS: 283 14:52:55 -326.941833 0.000000 BFGS: 284 14:52:55 -326.941833 0.000000 BFGS: 285 14:52:56 -326.941833 0.000000 BFGS: 286 14:52:56 -326.941833 0.000000 BFGS: 287 14:52:56 -326.941833 0.000000 BFGS: 288 14:52:57 -326.941834 0.000000 BFGS: 289 14:52:57 -326.941832 0.000000 BFGS: 290 14:52:58 -326.941834 0.000000 BFGS: 291 14:52:58 -326.941832 0.000000 BFGS: 292 14:52:58 -326.941838 0.000020 BFGS: 293 14:52:59 -326.941829 0.000017 BFGS: 294 14:52:59 -326.941832 0.000009 BFGS: 295 14:52:59 -326.941837 0.000001 BFGS: 296 14:53:00 -326.941832 0.000000 BFGS: 297 14:53:00 -326.941835 0.000000 BFGS: 298 14:53:00 -326.941834 0.000000 BFGS: 299 14:53:01 -326.941834 0.000000 BFGS: 300 14:53:01 -326.941834 0.000000 BFGS: 301 14:53:01 -326.941834 0.000000 BFGS: 302 14:53:02 -326.941835 0.000000 BFGS: 303 14:53:02 -326.941833 0.000000 BFGS: 304 14:53:02 -326.941835 0.000000 BFGS: 305 14:53:02 -326.941832 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0.000000 BFGS: 331 14:53:09 -326.941834 0.000000 BFGS: 332 14:53:10 -326.941835 0.000000 BFGS: 333 14:53:10 -326.941832 0.000000 BFGS: 334 14:53:10 -326.941835 0.000000 BFGS: 335 14:53:10 -326.941832 0.000000 BFGS: 336 14:53:11 -326.941835 0.000000 BFGS: 337 14:53:11 -326.941832 0.000000 BFGS: 338 14:53:11 -326.941835 0.000000 BFGS: 339 14:53:12 -326.941832 0.000000 BFGS: 340 14:53:12 -326.941835 0.000000 BFGS: 341 14:53:12 -326.941832 0.000000 BFGS: 342 14:53:13 -326.941835 0.000000 BFGS: 343 14:53:13 -326.941832 0.000000 BFGS: 344 14:53:13 -326.941835 0.000000 BFGS: 345 14:53:14 -326.941832 0.000000 BFGS: 346 14:53:14 -326.941835 0.000000 BFGS: 347 14:53:14 -326.941832 0.000000 BFGS: 348 14:53:15 -326.941835 0.000000 BFGS: 349 14:53:15 -326.941832 0.000000 BFGS: 350 14:53:15 -326.941840 0.000020 BFGS: 351 14:53:16 -326.941830 0.000016 BFGS: 352 14:53:16 -326.941832 0.000009 BFGS: 353 14:53:16 -326.941837 0.000000 BFGS: 354 14:53:17 -326.941835 0.000000 BFGS: 355 14:53:17 -326.941834 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9814 15:58:26 -326.941835 0.000003 BFGS: 9815 15:58:26 -326.941835 0.000003 BFGS: 9816 15:58:27 -326.941835 0.000003 BFGS: 9817 15:58:27 -326.941835 0.000003 BFGS: 9818 15:58:28 -326.941836 0.000003 BFGS: 9819 15:58:28 -326.941836 0.000002 BFGS: 9820 15:58:28 -326.941836 0.000002 BFGS: 9821 15:58:29 -326.941837 0.000002 BFGS: 9822 15:58:29 -326.941836 0.000002 BFGS: 9823 15:58:29 -326.941837 0.000002 BFGS: 9824 15:58:30 -326.941836 0.000002 BFGS: 9825 15:58:30 -326.941836 0.000002 BFGS: 9826 15:58:31 -326.941836 0.000002 BFGS: 9827 15:58:31 -326.941835 0.000002 BFGS: 9828 15:58:31 -326.941836 0.000002 BFGS: 9829 15:58:31 -326.941837 0.000020 BFGS: 9830 15:58:32 -326.941835 0.000003 BFGS: 9831 15:58:32 -326.941836 0.000003 BFGS: 9832 15:58:32 -326.941836 0.000003 BFGS: 9833 15:58:33 -326.941836 0.000003 BFGS: 9834 15:58:33 -326.941837 0.000002 BFGS: 9835 15:58:33 -326.941837 0.000002 BFGS: 9836 15:58:34 -326.941836 0.000002 BFGS: 9837 15:58:34 -326.941836 0.000002 BFGS: 9838 15:58:35 -326.941836 0.000002 BFGS: 9839 15:58:35 -326.941837 0.000002 BFGS: 9840 15:58:35 -326.941835 0.000002 BFGS: 9841 15:58:36 -326.941841 0.000020 BFGS: 9842 15:58:36 -326.941834 0.000003 BFGS: 9843 15:58:37 -326.941834 0.000003 BFGS: 9844 15:58:37 -326.941836 0.000003 BFGS: 9845 15:58:37 -326.941836 0.000003 BFGS: 9846 15:58:37 -326.941836 0.000003 BFGS: 9847 15:58:38 -326.941836 0.000003 BFGS: 9848 15:58:38 -326.941837 0.000002 BFGS: 9849 15:58:39 -326.941836 0.000002 BFGS: 9850 15:58:39 -326.941836 0.000002 BFGS: 9851 15:58:39 -326.941837 0.000002 BFGS: 9852 15:58:40 -326.941836 0.000002 BFGS: 9853 15:58:40 -326.941837 0.000002 BFGS: 9854 15:58:40 -326.941840 0.000020 BFGS: 9855 15:58:41 -326.941836 0.000003 BFGS: 9856 15:58:41 -326.941834 0.000003 BFGS: 9857 15:58:42 -326.941835 0.000003 BFGS: 9858 15:58:42 -326.941835 0.000003 BFGS: 9859 15:58:42 -326.941835 0.000003 BFGS: 9860 15:58:43 -326.941836 0.000003 BFGS: 9861 15:58:43 -326.941836 0.000002 BFGS: 9862 15:58:44 -326.941836 0.000002 BFGS: 9863 15:58:44 -326.941837 0.000002 BFGS: 9864 15:58:45 -326.941885 0.000034 BFGS: 9865 15:58:45 -326.941835 0.000002 BFGS: 9866 15:58:45 -326.941835 0.000002 BFGS: 9867 15:58:46 -326.941835 0.000002 BFGS: 9868 15:58:46 -326.941836 0.000002 BFGS: 9869 15:58:47 -326.941836 0.000002 BFGS: 9870 15:58:47 -326.941836 0.000002 BFGS: 9871 15:58:47 -326.941835 0.000002 BFGS: 9872 15:58:48 -326.941836 0.000002 BFGS: 9873 15:58:48 -326.941836 0.000002 BFGS: 9874 15:58:48 -326.941835 0.000002 BFGS: 9875 15:58:49 -326.941836 0.000002 BFGS: 9876 15:58:49 -326.941834 0.000002 BFGS: 9877 15:58:49 -326.941833 0.000002 BFGS: 9878 15:58:50 -326.941835 0.000002 BFGS: 9879 15:58:50 -326.941834 0.000002 BFGS: 9880 15:58:50 -326.941834 0.000002 BFGS: 9881 15:58:50 -326.941834 0.000002 BFGS: 9882 15:58:51 -326.941835 0.000002 BFGS: 9883 15:58:51 -326.941837 0.000002 BFGS: 9884 15:58:51 -326.941834 0.000002 BFGS: 9885 15:58:52 -326.941837 0.000002 BFGS: 9886 15:58:52 -326.941837 0.000002 BFGS: 9887 15:58:52 -326.941837 0.000002 BFGS: 9888 15:58:53 -326.941836 0.000002 BFGS: 9889 15:58:53 -326.941836 0.000002 BFGS: 9890 15:58:53 -326.941836 0.000002 BFGS: 9891 15:58:54 -326.941836 0.000002 BFGS: 9892 15:58:54 -326.941836 0.000002 BFGS: 9893 15:58:54 -326.941836 0.000002 BFGS: 9894 15:58:55 -326.941836 0.000002 BFGS: 9895 15:58:56 -326.941836 0.000002 BFGS: 9896 15:58:56 -326.941836 0.000002 BFGS: 9897 15:58:56 -326.941836 0.000002 BFGS: 9898 15:58:56 -326.941836 0.000002 BFGS: 9899 15:58:57 -326.941836 0.000002 BFGS: 9900 15:58:57 -326.941836 0.000002 BFGS: 9901 15:58:57 -326.941836 0.000002 BFGS: 9902 15:58:58 -326.941836 0.000002 BFGS: 9903 15:58:58 -326.941836 0.000002 BFGS: 9904 15:58:59 -326.941836 0.000002 BFGS: 9905 15:58:59 -326.941836 0.000002 BFGS: 9906 15:58:59 -326.941836 0.000002 BFGS: 9907 15:59:00 -326.941836 0.000002 BFGS: 9908 15:59:00 -326.941838 0.000002 BFGS: 9909 15:59:00 -326.941836 0.000002 BFGS: 9910 15:59:01 -326.941836 0.000002 BFGS: 9911 15:59:01 -326.941836 0.000002 BFGS: 9912 15:59:01 -326.941837 0.000002 BFGS: 9913 15:59:02 -326.941836 0.000002 BFGS: 9914 15:59:02 -326.941836 0.000002 BFGS: 9915 15:59:02 -326.941838 0.000002 BFGS: 9916 15:59:03 -326.941836 0.000002 BFGS: 9917 15:59:03 -326.941836 0.000002 BFGS: 9918 15:59:04 -326.941838 0.000002 BFGS: 9919 15:59:04 -326.941836 0.000002 BFGS: 9920 15:59:04 -326.941836 0.000002 BFGS: 9921 15:59:05 -326.941836 0.000002 BFGS: 9922 15:59:05 -326.941838 0.000002 BFGS: 9923 15:59:05 -326.941836 0.000002 BFGS: 9924 15:59:05 -326.941836 0.000002 BFGS: 9925 15:59:06 -326.941838 0.000002 BFGS: 9926 15:59:06 -326.941836 0.000002 BFGS: 9927 15:59:07 -326.941836 0.000002 BFGS: 9928 15:59:07 -326.941840 0.000020 BFGS: 9929 15:59:08 -326.941835 0.000002 BFGS: 9930 15:59:08 -326.941835 0.000002 BFGS: 9931 15:59:09 -326.941835 0.000002 BFGS: 9932 15:59:09 -326.941835 0.000002 BFGS: 9933 15:59:09 -326.941834 0.000002 BFGS: 9934 15:59:10 -326.941835 0.000002 BFGS: 9935 15:59:10 -326.941838 0.000002 BFGS: 9936 15:59:10 -326.941834 0.000002 BFGS: 9937 15:59:11 -326.941886 0.000034 BFGS: 9938 15:59:11 -326.941834 0.000002 BFGS: 9939 15:59:11 -326.941834 0.000002 BFGS: 9940 15:59:12 -326.941834 0.000002 BFGS: 9941 15:59:12 -326.941834 0.000002 BFGS: 9942 15:59:12 -326.941834 0.000002 BFGS: 9943 15:59:13 -326.941833 0.000002 BFGS: 9944 15:59:13 -326.941834 0.000002 BFGS: 9945 15:59:14 -326.941837 0.000002 BFGS: 9946 15:59:14 -326.941833 0.000002 BFGS: 9947 15:59:15 -326.941836 0.000002 BFGS: 9948 15:59:15 -326.941885 0.000034 BFGS: 9949 15:59:15 -326.941839 0.000002 BFGS: 9950 15:59:15 -326.941888 0.000034 BFGS: 9951 15:59:16 -326.941835 0.000002 BFGS: 9952 15:59:16 -326.941835 0.000002 BFGS: 9953 15:59:17 -326.941836 0.000002 BFGS: 9954 15:59:17 -326.941834 0.000002 BFGS: 9955 15:59:17 -326.941833 0.000002 BFGS: 9956 15:59:18 -326.941834 0.000002 BFGS: 9957 15:59:18 -326.941834 0.000002 BFGS: 9958 15:59:19 -326.941834 0.000002 BFGS: 9959 15:59:19 -326.941838 0.000002 BFGS: 9960 15:59:20 -326.941834 0.000002 BFGS: 9961 15:59:20 -326.941838 0.000002 BFGS: 9962 15:59:21 -326.941834 0.000002 BFGS: 9963 15:59:21 -326.941838 0.000002 BFGS: 9964 15:59:21 -326.941840 0.000002 BFGS: 9965 15:59:22 -326.941840 0.000002 BFGS: 9966 15:59:22 -326.941840 0.000002 BFGS: 9967 15:59:23 -326.941840 0.000002 BFGS: 9968 15:59:23 -326.941840 0.000002 BFGS: 9969 15:59:24 -326.941844 0.000020 BFGS: 9970 15:59:24 -326.941841 0.000002 BFGS: 9971 15:59:24 -326.941841 0.000002 BFGS: 9972 15:59:25 -326.941842 0.000002 BFGS: 9973 15:59:25 -326.941841 0.000002 BFGS: 9974 15:59:25 -326.941841 0.000002 BFGS: 9975 15:59:26 -326.941845 0.000019 BFGS: 9976 15:59:26 -326.941836 0.000003 BFGS: 9977 15:59:27 -326.941836 0.000003 BFGS: 9978 15:59:27 -326.941835 0.000003 BFGS: 9979 15:59:27 -326.941835 0.000003 BFGS: 9980 15:59:28 -326.941835 0.000002 BFGS: 9981 15:59:28 -326.941834 0.000002 BFGS: 9982 15:59:29 -326.941834 0.000002 BFGS: 9983 15:59:29 -326.941835 0.000002 BFGS: 9984 15:59:29 -326.941835 0.000002 BFGS: 9985 15:59:30 -326.941836 0.000002 BFGS: 9986 15:59:30 -326.941836 0.000002 BFGS: 9987 15:59:30 -326.941837 0.000002 BFGS: 9988 15:59:31 -326.941836 0.000002 BFGS: 9989 15:59:31 -326.941837 0.000002 BFGS: 9990 15:59:32 -326.941836 0.000002 BFGS: 9991 15:59:32 -326.941835 0.000002 BFGS: 9992 15:59:33 -326.941834 0.000002 BFGS: 9993 15:59:33 -326.941833 0.000002 BFGS: 9994 15:59:33 -326.941834 0.000002 BFGS: 9995 15:59:34 -326.941835 0.000002 BFGS: 9996 15:59:34 -326.941834 0.000002 BFGS: 9997 15:59:35 -326.941836 0.000002 BFGS: 9998 15:59:35 -326.941883 0.000034 BFGS: 9999 15:59:35 -326.941834 0.000002 BFGS: 10000 15:59:36 -326.941834 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.153849006133278e-06 eV/Angstrom Maximum stress component: 5.8226370411021845e-08 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 6.13183267e-01 2.50000000e-01] [5.00000000e-01 3.86816733e-01 2.50000000e-01] [5.11043593e-31 3.86816733e-01 7.50000000e-01] [5.00000000e-01 6.13183267e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 8.00749666e-01] [7.50000000e-01 6.88718913e-36 6.99250334e-01] [7.50000000e-01 6.55916896e-36 1.99250334e-01] [2.50000000e-01 0.00000000e+00 3.00749666e-01] [2.50000000e-01 5.00000000e-01 9.62758713e-01] [7.50000000e-01 5.00000000e-01 5.37241287e-01] [7.50000000e-01 5.00000000e-01 3.72412871e-02] [2.50000000e-01 5.00000000e-01 4.62758713e-01] [8.81868569e-01 7.64718502e-01 1.10375326e-01] [6.18131431e-01 2.35281498e-01 1.10375326e-01] [1.18131431e-01 7.64718502e-01 3.89624674e-01] [3.81868569e-01 2.35281498e-01 3.89624674e-01] [1.18131431e-01 2.35281498e-01 8.89624674e-01] [3.81868569e-01 7.64718502e-01 8.89624674e-01] [8.81868569e-01 2.35281498e-01 6.10375326e-01] [6.18131431e-01 7.64718502e-01 6.10375326e-01]] cellpar = Cell([[7.79598511428641, 9.761213663008111e-36, 0.0], [5.2013699513606946e-36, 4.269527814830008, 0.0], [0.0, 0.0, 8.32931307869823]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.55519622e-43 3.73911819e-07 2.29973431e-29] [-2.45997915e-29 -3.73911819e-07 0.00000000e+00] [-4.55519622e-43 -3.73911819e-07 -2.62826778e-29] [ 2.45997915e-29 3.73911819e-07 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.55240494e-06] [ 0.00000000e+00 0.00000000e+00 1.55240494e-06] [ 0.00000000e+00 0.00000000e+00 1.55240494e-06] [ 0.00000000e+00 0.00000000e+00 -1.55240494e-06] [-6.14994787e-30 -7.70023985e-66 3.33082762e-07] [ 0.00000000e+00 0.00000000e+00 -3.33082762e-07] [ 3.28252593e-65 2.69445086e-29 -3.33082762e-07] [ 9.22492181e-30 -4.21007947e-30 3.33082762e-07] [ 8.98586126e-07 1.47465058e-07 -2.15384901e-06] [-8.98586126e-07 -1.47465058e-07 -2.15384901e-06] [-8.98586126e-07 1.47465058e-07 2.15384901e-06] [ 8.98586126e-07 -1.47465058e-07 2.15384901e-06] [-8.98586126e-07 -1.47465058e-07 2.15384901e-06] [ 8.98586126e-07 1.47465058e-07 2.15384901e-06] [ 8.98586126e-07 -1.47465058e-07 -2.15384901e-06] [-8.98586126e-07 1.47465058e-07 -2.15384901e-06]] stress = [ 1.31530470e-08 -4.40242082e-08 -5.82263704e-08 0.00000000e+00 0.00000000e+00 -3.21097198e-44] energy per atom = -13.622576423905395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0