element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 21:50:39 -2079.036087 2.6958 BFGS: 1 21:50:40 -2083.136744 1.2899 BFGS: 2 21:50:41 -2084.181045 0.9007 BFGS: 3 21:50:41 -2084.690205 0.6731 BFGS: 4 21:50:42 -2084.863662 0.2722 BFGS: 5 21:50:42 -2084.909463 0.1549 BFGS: 6 21:50:43 -2084.928529 0.1139 BFGS: 7 21:50:43 -2084.934880 0.0952 BFGS: 8 21:50:44 -2084.941191 0.0660 BFGS: 9 21:50:45 -2084.943186 0.0629 BFGS: 10 21:50:48 -2084.944243 0.0591 BFGS: 11 21:50:49 -2084.942696 0.0550 BFGS: 12 21:50:50 -2084.943969 0.0493 BFGS: 13 21:50:52 -2084.945172 0.0446 BFGS: 14 21:50:52 -2084.946128 0.0398 BFGS: 15 21:50:53 -2084.946549 0.0394 BFGS: 16 21:50:55 -2084.947004 0.0398 BFGS: 17 21:50:55 -2084.947589 0.0398 BFGS: 18 21:50:56 -2084.948119 0.0388 BFGS: 19 21:50:57 -2084.948728 0.0364 BFGS: 20 21:50:58 -2084.949091 0.0341 BFGS: 21 21:50:59 -2084.949340 0.0327 BFGS: 22 21:51:00 -2084.949518 0.0317 BFGS: 23 21:51:01 -2084.949696 0.0312 BFGS: 24 21:51:01 -2084.947088 0.0311 BFGS: 25 21:51:02 -2084.947222 0.0308 BFGS: 26 21:51:02 -2084.947465 0.0300 BFGS: 27 21:51:03 -2084.947779 0.0282 BFGS: 28 21:51:04 -2084.948222 0.0253 BFGS: 29 21:51:04 -2084.951329 0.0274 BFGS: 30 21:51:05 -2084.951759 0.0242 BFGS: 31 21:51:06 -2084.949927 0.0230 BFGS: 32 21:51:07 -2084.950338 0.0154 BFGS: 33 21:51:07 -2084.950540 0.0136 BFGS: 34 21:51:08 -2084.950636 0.0139 BFGS: 35 21:51:09 -2084.950757 0.0159 BFGS: 36 21:51:09 -2084.950950 0.0190 BFGS: 37 21:51:10 -2084.951098 0.0147 BFGS: 38 21:51:10 -2084.953636 0.0155 BFGS: 39 21:51:11 -2084.956169 0.0185 BFGS: 40 21:51:12 -2084.956725 0.0267 BFGS: 41 21:51:12 -2084.957294 0.0316 BFGS: 42 21:51:13 -2084.957650 0.0197 BFGS: 43 21:51:13 -2084.957769 0.0134 BFGS: 44 21:51:14 -2084.957780 0.0127 BFGS: 45 21:51:15 -2084.957774 0.0123 BFGS: 46 21:51:15 -2084.957762 0.0117 BFGS: 47 21:51:16 -2084.957742 0.0110 BFGS: 48 21:51:16 -2084.957740 0.0105 BFGS: 49 21:51:17 -2084.957733 0.0098 BFGS: 50 21:51:17 -2084.957782 0.0088 BFGS: 51 21:51:18 -2084.957837 0.0094 BFGS: 52 21:51:18 -2084.955660 0.0089 BFGS: 53 21:51:19 -2084.955792 0.0097 BFGS: 54 21:51:20 -2084.955898 0.0076 BFGS: 55 21:51:21 -2084.955915 0.0058 BFGS: 56 21:51:21 -2084.955936 0.0028 BFGS: 57 21:51:22 -2084.955934 0.0018 BFGS: 58 21:51:22 -2084.955962 0.0019 BFGS: 59 21:51:23 -2084.955969 0.0019 BFGS: 60 21:51:24 -2084.955959 0.0020 BFGS: 61 21:51:24 -2084.955959 0.0020 BFGS: 62 21:51:25 -2084.955953 0.0020 BFGS: 63 21:51:25 -2084.955941 0.0024 BFGS: 64 21:51:26 -2084.955956 0.0028 BFGS: 65 21:51:26 -2084.955935 0.0020 BFGS: 66 21:51:27 -2084.955928 0.0007 BFGS: 67 21:51:27 -2084.955901 0.0001 BFGS: 68 21:51:29 -2084.955911 0.0000 BFGS: 69 21:51:30 -2084.955914 0.0000 BFGS: 70 21:51:32 -2084.955905 0.0000 BFGS: 71 21:51:33 -2084.955900 0.0000 BFGS: 72 21:51:34 -2084.955905 0.0000 BFGS: 73 21:51:34 -2084.955896 0.0000 BFGS: 74 21:51:35 -2084.955904 0.0000 BFGS: 75 21:51:36 -2084.955902 0.0000 BFGS: 76 21:51:37 -2084.955897 0.0000 BFGS: 77 21:51:38 -2084.955899 0.0000 BFGS: 78 21:51:38 -2084.955894 0.0000 BFGS: 79 21:51:39 -2084.955907 0.0000 BFGS: 80 21:51:39 -2084.955899 0.0000 BFGS: 81 21:51:40 -2084.955895 0.0000 BFGS: 82 21:51:41 -2084.955916 0.0000 BFGS: 83 21:51:43 -2084.955907 0.0000 BFGS: 84 21:51:44 -2084.955898 0.0000 BFGS: 85 21:51:44 -2084.955898 0.0000 BFGS: 86 21:51:45 -2084.955911 0.0000 BFGS: 87 21:51:46 -2084.955897 0.0000 BFGS: 88 21:51:47 -2084.955906 0.0000 BFGS: 89 21:51:49 -2084.955901 0.0000 BFGS: 90 21:51:49 -2084.955907 0.0000 BFGS: 91 21:51:50 -2084.955902 0.0000 BFGS: 92 21:51:50 -2084.955903 0.0000 BFGS: 93 21:51:51 -2084.955895 0.0000 BFGS: 94 21:51:52 -2084.955908 0.0000 BFGS: 95 21:51:52 -2084.955904 0.0000 BFGS: 96 21:51:53 -2084.955904 0.0000 BFGS: 97 21:51:54 -2084.955896 0.0000 BFGS: 98 21:51:55 -2084.955908 0.0000 BFGS: 99 21:51:56 -2084.955898 0.0000 BFGS: 100 21:51:57 -2084.955902 0.0000 BFGS: 101 21:51:58 -2084.955901 0.0000 BFGS: 102 21:51:59 -2084.955900 0.0000 BFGS: 103 21:52:01 -2084.955902 0.0000 BFGS: 104 21:52:01 -2084.955898 0.0000 BFGS: 105 21:52:02 -2084.955895 0.0000 BFGS: 106 21:52:03 -2084.955908 0.0000 BFGS: 107 21:52:05 -2084.955902 0.0000 BFGS: 108 21:52:06 -2084.955899 0.0000 BFGS: 109 21:52:07 -2084.955896 0.0000 BFGS: 110 21:52:08 -2084.955915 0.0000 BFGS: 111 21:52:09 -2084.955902 0.0000 BFGS: 112 21:52:10 -2084.955901 0.0000 BFGS: 113 21:52:12 -2084.955905 0.0000 BFGS: 114 21:52:13 -2084.955898 0.0000 BFGS: 115 21:52:15 -2084.955901 0.0000 BFGS: 116 21:52:17 -2084.955899 0.0000 BFGS: 117 21:52:17 -2084.955906 0.0000 BFGS: 118 21:52:18 -2084.955899 0.0000 BFGS: 119 21:52:19 -2084.955905 0.0000 BFGS: 120 21:52:20 -2084.955901 0.0000 BFGS: 121 21:52:21 -2084.955903 0.0000 BFGS: 122 21:52:23 -2084.955901 0.0000 BFGS: 123 21:52:24 -2084.955899 0.0000 BFGS: 124 21:52:25 -2084.955902 0.0000 BFGS: 125 21:52:26 -2084.955900 0.0000 BFGS: 126 21:52:27 -2084.955900 0.0000 BFGS: 127 21:52:28 -2084.955897 0.0000 BFGS: 128 21:52:29 -2084.955908 0.0000 BFGS: 129 21:52:29 -2084.955893 0.0000 BFGS: 130 21:52:30 -2084.955909 0.0000 BFGS: 131 21:52:31 -2084.955901 0.0000 BFGS: 132 21:52:32 -2084.955898 0.0000 BFGS: 133 21:52:33 -2084.955901 0.0000 BFGS: 134 21:52:34 -2084.955900 0.0000 BFGS: 135 21:52:35 -2084.955900 0.0000 BFGS: 136 21:52:36 -2084.955901 0.0000 BFGS: 137 21:52:37 -2084.955898 0.0000 BFGS: 138 21:52:39 -2084.955908 0.0000 BFGS: 139 21:52:39 -2084.955892 0.0000 BFGS: 140 21:52:40 -2084.955901 0.0000 BFGS: 141 21:52:40 -2084.955897 0.0000 BFGS: 142 21:52:41 -2084.955901 0.0000 BFGS: 143 21:52:42 -2084.955905 0.0000 BFGS: 144 21:52:43 -2084.955902 0.0000 BFGS: 145 21:52:44 -2084.955898 0.0000 BFGS: 146 21:52:44 -2084.955905 0.0000 BFGS: 147 21:52:45 -2084.955901 0.0000 BFGS: 148 21:52:46 -2084.955900 0.0000 BFGS: 149 21:52:47 -2084.955900 0.0000 BFGS: 150 21:52:47 -2084.955902 0.0000 BFGS: 151 21:52:48 -2084.955897 0.0000 BFGS: 152 21:52:48 -2084.955904 0.0000 BFGS: 153 21:52:49 -2084.955900 0.0000 BFGS: 154 21:52:49 -2084.955904 0.0000 BFGS: 155 21:52:50 -2084.955897 0.0000 BFGS: 156 21:52:50 -2084.955903 0.0000 BFGS: 157 21:52:50 -2084.955895 0.0000 BFGS: 158 21:52:51 -2084.955903 0.0000 BFGS: 159 21:52:52 -2084.955905 0.0000 BFGS: 160 21:52:52 -2084.955898 0.0000 BFGS: 161 21:52:53 -2084.955905 0.0000 BFGS: 162 21:52:54 -2084.955900 0.0000 BFGS: 163 21:52:55 -2084.955901 0.0000 BFGS: 164 21:52:56 -2084.955898 0.0000 BFGS: 165 21:52:57 -2084.955910 0.0000 BFGS: 166 21:52:59 -2084.955892 0.0000 BFGS: 167 21:53:01 -2084.955901 0.0000 BFGS: 168 21:53:02 -2084.955899 0.0000 BFGS: 169 21:53:03 -2084.955901 0.0000 BFGS: 170 21:53:04 -2084.955893 0.0000 BFGS: 171 21:53:04 -2084.955902 0.0000 BFGS: 172 21:53:05 -2084.955900 0.0000 BFGS: 173 21:53:05 -2084.955902 0.0000 BFGS: 174 21:53:06 -2084.955902 0.0000 BFGS: 175 21:53:07 -2084.955901 0.0000 BFGS: 176 21:53:08 -2084.955900 0.0000 BFGS: 177 21:53:08 -2084.955901 0.0000 BFGS: 178 21:53:10 -2084.955898 0.0000 BFGS: 179 21:53:11 -2084.955905 0.0000 BFGS: 180 21:53:13 -2084.955901 0.0000 BFGS: 181 21:53:13 -2084.955902 0.0000 BFGS: 182 21:53:14 -2084.955895 0.0000 BFGS: 183 21:53:15 -2084.955901 0.0000 BFGS: 184 21:53:15 -2084.955899 0.0000 BFGS: 185 21:53:16 -2084.955903 0.0000 BFGS: 186 21:53:16 -2084.955905 0.0000 BFGS: 187 21:53:17 -2084.955900 0.0000 BFGS: 188 21:53:17 -2084.955898 0.0000 BFGS: 189 21:53:18 -2084.955900 0.0000 BFGS: 190 21:53:19 -2084.955896 0.0000 BFGS: 191 21:53:20 -2084.955901 0.0000 BFGS: 192 21:53:21 -2084.955906 0.0000 BFGS: 193 21:53:21 -2084.955897 0.0000 BFGS: 194 21:53:22 -2084.955904 0.0000 BFGS: 195 21:53:23 -2084.955902 0.0000 BFGS: 196 21:53:24 -2084.955896 0.0000 BFGS: 197 21:53:25 -2084.955901 0.0000 BFGS: 198 21:53:26 -2084.955902 0.0000 BFGS: 199 21:53:26 -2084.955900 0.0000 BFGS: 200 21:53:27 -2084.955898 0.0000 BFGS: 201 21:53:28 -2084.955908 0.0000 BFGS: 202 21:53:29 -2084.955897 0.0000 BFGS: 203 21:53:31 -2084.955898 0.0000 BFGS: 204 21:53:32 -2084.955904 0.0000 BFGS: 205 21:53:33 -2084.955902 0.0000 BFGS: 206 21:53:34 -2084.955902 0.0000 BFGS: 207 21:53:35 -2084.955901 0.0000 BFGS: 208 21:53:36 -2084.955900 0.0000 BFGS: 209 21:53:36 -2084.955901 0.0000 BFGS: 210 21:53:37 -2084.955893 0.0000 BFGS: 211 21:53:37 -2084.955906 0.0000 BFGS: 212 21:53:38 -2084.955905 0.0000 BFGS: 213 21:53:38 -2084.955895 0.0000 BFGS: 214 21:53:38 -2084.955898 0.0000 BFGS: 215 21:53:39 -2084.955904 0.0000 BFGS: 216 21:53:39 -2084.955900 0.0000 BFGS: 217 21:53:40 -2084.955898 0.0000 BFGS: 218 21:53:41 -2084.955905 0.0000 BFGS: 219 21:53:42 -2084.955898 0.0000 BFGS: 220 21:53:42 -2084.955904 0.0000 BFGS: 221 21:53:43 -2084.955901 0.0000 BFGS: 222 21:53:44 -2084.955901 0.0000 BFGS: 223 21:53:45 -2084.955901 0.0000 BFGS: 224 21:53:46 -2084.955902 0.0000 BFGS: 225 21:53:48 -2084.955904 0.0000 BFGS: 226 21:53:49 -2084.955893 0.0000 BFGS: 227 21:53:50 -2084.955903 0.0000 BFGS: 228 21:53:52 -2084.955899 0.0000 BFGS: 229 21:53:52 -2084.955901 0.0000 BFGS: 230 21:53:53 -2084.955902 0.0000 BFGS: 231 21:53:54 -2084.955904 0.0000 BFGS: 232 21:53:54 -2084.955897 0.0000 BFGS: 233 21:53:55 -2084.955903 0.0000 BFGS: 234 21:53:55 -2084.955899 0.0000 BFGS: 235 21:53:56 -2084.955901 0.0000 BFGS: 236 21:53:56 -2084.955903 0.0000 BFGS: 237 21:53:57 -2084.955894 0.0000 BFGS: 238 21:53:57 -2084.955902 0.0000 BFGS: 239 21:53:58 -2084.955900 0.0000 BFGS: 240 21:53:59 -2084.955903 0.0000 BFGS: 241 21:54:00 -2084.955899 0.0000 BFGS: 242 21:54:01 -2084.955907 0.0000 BFGS: 243 21:54:02 -2084.955894 0.0000 BFGS: 244 21:54:03 -2084.955901 0.0000 BFGS: 245 21:54:04 -2084.955903 0.0000 BFGS: 246 21:54:05 -2084.955899 0.0000 BFGS: 247 21:54:06 -2084.955905 0.0000 BFGS: 248 21:54:07 -2084.955893 0.0000 BFGS: 249 21:54:08 -2084.955901 0.0000 BFGS: 250 21:54:08 -2084.955900 0.0000 BFGS: 251 21:54:09 -2084.955901 0.0000 BFGS: 252 21:54:10 -2084.955905 0.0000 BFGS: 253 21:54:11 -2084.955903 0.0000 BFGS: 254 21:54:12 -2084.955900 0.0000 BFGS: 255 21:54:14 -2084.955901 0.0000 BFGS: 256 21:54:14 -2084.955906 0.0000 BFGS: 257 21:54:15 -2084.955895 0.0000 BFGS: 258 21:54:16 -2084.955901 0.0000 BFGS: 259 21:54:17 -2084.955899 0.0000 BFGS: 260 21:54:18 -2084.955903 0.0000 BFGS: 261 21:54:18 -2084.955899 0.0000 BFGS: 262 21:54:19 -2084.955902 0.0000 BFGS: 263 21:54:20 -2084.955901 0.0000 BFGS: 264 21:54:20 -2084.955899 0.0000 BFGS: 265 21:54:21 -2084.955903 0.0000 BFGS: 266 21:54:22 -2084.955898 0.0000 BFGS: 267 21:54:22 -2084.955905 0.0000 BFGS: 268 21:54:22 -2084.955903 0.0000 BFGS: 269 21:54:23 -2084.955902 0.0000 BFGS: 270 21:54:24 -2084.955901 0.0000 BFGS: 271 21:54:25 -2084.955893 0.0000 BFGS: 272 21:54:25 -2084.955905 0.0000 BFGS: 273 21:54:26 -2084.955902 0.0000 BFGS: 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0.0000 BFGS: 300 21:54:54 -2084.955901 0.0000 BFGS: 301 21:54:54 -2084.955899 0.0000 BFGS: 302 21:54:56 -2084.955899 0.0000 BFGS: 303 21:54:56 -2084.955898 0.0000 BFGS: 304 21:54:57 -2084.955908 0.0000 BFGS: 305 21:54:58 -2084.955898 0.0000 BFGS: 306 21:54:59 -2084.955899 0.0000 BFGS: 307 21:55:00 -2084.955903 0.0000 BFGS: 308 21:55:02 -2084.955896 0.0000 BFGS: 309 21:55:02 -2084.955901 0.0000 BFGS: 310 21:55:04 -2084.955900 0.0000 BFGS: 311 21:55:05 -2084.955901 0.0000 BFGS: 312 21:55:06 -2084.955902 0.0000 BFGS: 313 21:55:07 -2084.955903 0.0000 BFGS: 314 21:55:08 -2084.955900 0.0000 BFGS: 315 21:55:09 -2084.955901 0.0000 BFGS: 316 21:55:10 -2084.955893 0.0000 BFGS: 317 21:55:10 -2084.955904 0.0000 BFGS: 318 21:55:11 -2084.955906 0.0000 BFGS: 319 21:55:12 -2084.955897 0.0000 BFGS: 320 21:55:12 -2084.955900 0.0000 BFGS: 321 21:55:12 -2084.955903 0.0000 BFGS: 322 21:55:13 -2084.955899 0.0000 BFGS: 323 21:55:15 -2084.955901 0.0000 BFGS: 324 21:55:15 -2084.955902 0.0000 BFGS: 325 21:55:16 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BFGS: 9868 22:45:59 -2084.955901 0.0000 BFGS: 9869 22:45:59 -2084.955905 0.0000 BFGS: 9870 22:46:00 -2084.955901 0.0000 BFGS: 9871 22:46:00 -2084.955896 0.0000 BFGS: 9872 22:46:00 -2084.955903 0.0000 BFGS: 9873 22:46:00 -2084.955900 0.0000 BFGS: 9874 22:46:00 -2084.955901 0.0000 BFGS: 9875 22:46:00 -2084.955899 0.0000 BFGS: 9876 22:46:00 -2084.955902 0.0000 BFGS: 9877 22:46:00 -2084.955901 0.0000 BFGS: 9878 22:46:00 -2084.955894 0.0000 BFGS: 9879 22:46:01 -2084.955906 0.0000 BFGS: 9880 22:46:01 -2084.955903 0.0000 BFGS: 9881 22:46:01 -2084.955904 0.0000 BFGS: 9882 22:46:01 -2084.955893 0.0000 BFGS: 9883 22:46:01 -2084.955901 0.0000 BFGS: 9884 22:46:01 -2084.955899 0.0000 BFGS: 9885 22:46:01 -2084.955903 0.0000 BFGS: 9886 22:46:01 -2084.955902 0.0000 BFGS: 9887 22:46:01 -2084.955901 0.0000 BFGS: 9888 22:46:01 -2084.955903 0.0000 BFGS: 9889 22:46:01 -2084.955901 0.0000 BFGS: 9890 22:46:01 -2084.955893 0.0000 BFGS: 9891 22:46:01 -2084.955906 0.0000 BFGS: 9892 22:46:01 -2084.955902 0.0000 BFGS: 9893 22:46:01 -2084.955898 0.0000 BFGS: 9894 22:46:01 -2084.955898 0.0000 BFGS: 9895 22:46:01 -2084.955907 0.0000 BFGS: 9896 22:46:01 -2084.955894 0.0000 BFGS: 9897 22:46:01 -2084.955903 0.0000 BFGS: 9898 22:46:01 -2084.955904 0.0000 BFGS: 9899 22:46:02 -2084.955897 0.0000 BFGS: 9900 22:46:02 -2084.955905 0.0000 BFGS: 9901 22:46:02 -2084.955898 0.0000 BFGS: 9902 22:46:02 -2084.955903 0.0000 BFGS: 9903 22:46:02 -2084.955899 0.0000 BFGS: 9904 22:46:02 -2084.955900 0.0000 BFGS: 9905 22:46:02 -2084.955901 0.0000 BFGS: 9906 22:46:02 -2084.955902 0.0000 BFGS: 9907 22:46:02 -2084.955904 0.0000 BFGS: 9908 22:46:02 -2084.955894 0.0000 BFGS: 9909 22:46:02 -2084.955903 0.0000 BFGS: 9910 22:46:02 -2084.955900 0.0000 BFGS: 9911 22:46:02 -2084.955901 0.0000 BFGS: 9912 22:46:02 -2084.955899 0.0000 BFGS: 9913 22:46:02 -2084.955901 0.0000 BFGS: 9914 22:46:02 -2084.955902 0.0000 BFGS: 9915 22:46:02 -2084.955899 0.0000 BFGS: 9916 22:46:03 -2084.955903 0.0000 BFGS: 9917 22:46:03 -2084.955902 0.0000 BFGS: 9918 22:46:03 -2084.955901 0.0000 BFGS: 9919 22:46:03 -2084.955900 0.0000 BFGS: 9920 22:46:03 -2084.955901 0.0000 BFGS: 9921 22:46:03 -2084.955892 0.0000 BFGS: 9922 22:46:03 -2084.955906 0.0000 BFGS: 9923 22:46:03 -2084.955903 0.0000 BFGS: 9924 22:46:03 -2084.955899 0.0000 BFGS: 9925 22:46:03 -2084.955903 0.0000 BFGS: 9926 22:46:03 -2084.955898 0.0000 BFGS: 9927 22:46:03 -2084.955904 0.0000 BFGS: 9928 22:46:03 -2084.955903 0.0000 BFGS: 9929 22:46:04 -2084.955893 0.0000 BFGS: 9930 22:46:04 -2084.955904 0.0000 BFGS: 9931 22:46:04 -2084.955902 0.0000 BFGS: 9932 22:46:04 -2084.955904 0.0000 BFGS: 9933 22:46:04 -2084.955894 0.0000 BFGS: 9934 22:46:04 -2084.955906 0.0000 BFGS: 9935 22:46:04 -2084.955897 0.0000 BFGS: 9936 22:46:04 -2084.955901 0.0000 BFGS: 9937 22:46:04 -2084.955905 0.0000 BFGS: 9938 22:46:04 -2084.955901 0.0000 BFGS: 9939 22:46:04 -2084.955896 0.0000 BFGS: 9940 22:46:04 -2084.955903 0.0000 BFGS: 9941 22:46:04 -2084.955903 0.0000 BFGS: 9942 22:46:05 -2084.955897 0.0000 BFGS: 9943 22:46:05 -2084.955902 0.0000 BFGS: 9944 22:46:05 -2084.955899 0.0000 BFGS: 9945 22:46:05 -2084.955901 0.0000 BFGS: 9946 22:46:05 -2084.955894 0.0000 BFGS: 9947 22:46:05 -2084.955906 0.0000 BFGS: 9948 22:46:05 -2084.955903 0.0000 BFGS: 9949 22:46:05 -2084.955904 0.0000 BFGS: 9950 22:46:05 -2084.955894 0.0000 BFGS: 9951 22:46:05 -2084.955901 0.0000 BFGS: 9952 22:46:05 -2084.955904 0.0000 BFGS: 9953 22:46:06 -2084.955899 0.0000 BFGS: 9954 22:46:06 -2084.955904 0.0000 BFGS: 9955 22:46:06 -2084.955896 0.0000 BFGS: 9956 22:46:06 -2084.955901 0.0000 BFGS: 9957 22:46:06 -2084.955902 0.0000 BFGS: 9958 22:46:06 -2084.955901 0.0000 BFGS: 9959 22:46:06 -2084.955900 0.0000 BFGS: 9960 22:46:06 -2084.955903 0.0000 BFGS: 9961 22:46:06 -2084.955893 0.0000 BFGS: 9962 22:46:06 -2084.955904 0.0000 BFGS: 9963 22:46:06 -2084.955903 0.0000 BFGS: 9964 22:46:07 -2084.955899 0.0000 BFGS: 9965 22:46:07 -2084.955901 0.0000 BFGS: 9966 22:46:07 -2084.955903 0.0000 BFGS: 9967 22:46:07 -2084.955899 0.0000 BFGS: 9968 22:46:07 -2084.955899 0.0000 BFGS: 9969 22:46:07 -2084.955904 0.0000 BFGS: 9970 22:46:07 -2084.955901 0.0000 BFGS: 9971 22:46:07 -2084.955899 0.0000 BFGS: 9972 22:46:07 -2084.955904 0.0000 BFGS: 9973 22:46:07 -2084.955897 0.0000 BFGS: 9974 22:46:07 -2084.955903 0.0000 BFGS: 9975 22:46:08 -2084.955896 0.0000 BFGS: 9976 22:46:08 -2084.955901 0.0000 BFGS: 9977 22:46:08 -2084.955905 0.0000 BFGS: 9978 22:46:08 -2084.955901 0.0000 BFGS: 9979 22:46:09 -2084.955904 0.0000 BFGS: 9980 22:46:09 -2084.955899 0.0000 BFGS: 9981 22:46:09 -2084.955897 0.0000 BFGS: 9982 22:46:09 -2084.955901 0.0000 BFGS: 9983 22:46:10 -2084.955905 0.0000 BFGS: 9984 22:46:10 -2084.955901 0.0000 BFGS: 9985 22:46:10 -2084.955896 0.0000 BFGS: 9986 22:46:10 -2084.955903 0.0000 BFGS: 9987 22:46:10 -2084.955900 0.0000 BFGS: 9988 22:46:11 -2084.955901 0.0000 BFGS: 9989 22:46:11 -2084.955899 0.0000 BFGS: 9990 22:46:11 -2084.955902 0.0000 BFGS: 9991 22:46:11 -2084.955898 0.0000 BFGS: 9992 22:46:11 -2084.955906 0.0000 BFGS: 9993 22:46:12 -2084.955895 0.0000 BFGS: 9994 22:46:12 -2084.955903 0.0000 BFGS: 9995 22:46:12 -2084.955904 0.0000 BFGS: 9996 22:46:12 -2084.955894 0.0000 BFGS: 9997 22:46:12 -2084.955901 0.0000 BFGS: 9998 22:46:12 -2084.955900 0.0000 BFGS: 9999 22:46:12 -2084.955903 0.0000 BFGS: 10000 22:46:13 -2084.955901 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7549965031978112e-07 eV/Angstrom Maximum stress component: 2.7751599538587758e-09 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.57991848e-01 2.50000000e-01] [2.89982475e-36 7.42008152e-01 7.50000000e-01] [5.00000000e-01 7.57991848e-01 2.50000000e-01] [5.00000000e-01 2.42008152e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 4.07672459e-37] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 2.00586448e-38] [0.00000000e+00 6.60019565e-01 4.61401834e-01] [2.25233589e-37 3.39980435e-01 9.61401834e-01] [0.00000000e+00 6.60019565e-01 3.85981658e-02] [0.00000000e+00 3.39980435e-01 5.38598166e-01] [5.00000000e-01 1.60019565e-01 4.61401834e-01] [5.00000000e-01 8.39980435e-01 9.61401834e-01] [5.00000000e-01 1.60019565e-01 3.85981658e-02] [5.00000000e-01 8.39980435e-01 5.38598166e-01] [0.00000000e+00 9.07214658e-01 3.46182725e-01] [7.19675765e-38 9.27853418e-02 8.46182725e-01] [0.00000000e+00 9.07214658e-01 1.53817275e-01] [1.62225338e-37 9.27853418e-02 6.53817275e-01] [5.00000000e-01 4.07214658e-01 3.46182725e-01] [5.00000000e-01 5.92785342e-01 8.46182725e-01] [5.00000000e-01 4.07214658e-01 1.53817275e-01] [5.00000000e-01 5.92785342e-01 6.53817275e-01] [6.67750758e-01 3.07114758e-01 2.50000000e-01] [3.32249242e-01 6.92885242e-01 7.50000000e-01] [3.32249242e-01 3.07114758e-01 2.50000000e-01] [6.67750758e-01 6.92885242e-01 7.50000000e-01] [1.67750758e-01 8.07114758e-01 2.50000000e-01] [8.32249242e-01 1.92885242e-01 7.50000000e-01] [8.32249242e-01 8.07114758e-01 2.50000000e-01] [1.67750758e-01 1.92885242e-01 7.50000000e-01] [7.51170301e-01 1.91078848e-01 3.41427292e-01] [2.48829699e-01 8.08921152e-01 8.41427292e-01] [2.48829699e-01 1.91078848e-01 1.58572708e-01] [7.51170301e-01 8.08921152e-01 6.58572708e-01] [2.51170301e-01 6.91078848e-01 3.41427292e-01] [7.48829699e-01 3.08921152e-01 8.41427292e-01] [7.48829699e-01 6.91078848e-01 1.58572708e-01] [2.51170301e-01 3.08921152e-01 6.58572708e-01] [2.48829699e-01 8.08921152e-01 6.58572708e-01] [7.51170301e-01 1.91078848e-01 1.58572708e-01] [7.51170301e-01 8.08921152e-01 8.41427292e-01] [2.48829699e-01 1.91078848e-01 3.41427292e-01] [7.48829699e-01 3.08921152e-01 6.58572708e-01] [2.51170301e-01 6.91078848e-01 1.58572708e-01] [2.51170301e-01 3.08921152e-01 8.41427292e-01] [7.48829699e-01 6.91078848e-01 3.41427292e-01] [8.29697277e-01 1.18212937e-01 4.97530718e-01] [1.70302723e-01 8.81787063e-01 9.97530718e-01] [1.70302723e-01 1.18212937e-01 2.46928190e-03] [8.29697277e-01 8.81787063e-01 5.02469282e-01] [3.29697277e-01 6.18212937e-01 4.97530718e-01] [6.70302723e-01 3.81787063e-01 9.97530718e-01] [6.70302723e-01 6.18212937e-01 2.46928190e-03] [3.29697277e-01 3.81787063e-01 5.02469282e-01] [1.70302723e-01 8.81787063e-01 5.02469282e-01] [8.29697277e-01 1.18212937e-01 2.46928190e-03] [8.29697277e-01 8.81787063e-01 9.97530718e-01] [1.70302723e-01 1.18212937e-01 4.97530718e-01] [6.70302723e-01 3.81787063e-01 5.02469282e-01] [3.29697277e-01 6.18212937e-01 2.46928190e-03] [3.29697277e-01 3.81787063e-01 9.97530718e-01] [6.70302723e-01 6.18212937e-01 4.97530718e-01] [7.12830698e-37 8.60957452e-01 2.50000000e-01] [0.00000000e+00 1.39042548e-01 7.50000000e-01] [5.00000000e-01 3.60957452e-01 2.50000000e-01] [5.00000000e-01 6.39042548e-01 7.50000000e-01] [0.00000000e+00 9.21262202e-01 4.59658456e-01] [3.81970819e-37 7.87377981e-02 9.59658456e-01] [0.00000000e+00 9.21262202e-01 4.03415442e-02] [2.85419946e-37 7.87377981e-02 5.40341544e-01] [5.00000000e-01 4.21262202e-01 4.59658456e-01] [5.00000000e-01 5.78737798e-01 9.59658456e-01] [5.00000000e-01 4.21262202e-01 4.03415442e-02] [5.00000000e-01 5.78737798e-01 5.40341544e-01] [7.93477309e-01 2.38082938e-01 2.50000000e-01] [2.06522691e-01 7.61917062e-01 7.50000000e-01] [2.06522691e-01 2.38082938e-01 2.50000000e-01] [7.93477309e-01 7.61917062e-01 7.50000000e-01] [2.93477309e-01 7.38082938e-01 2.50000000e-01] [7.06522691e-01 2.61917062e-01 7.50000000e-01] [7.06522691e-01 7.38082938e-01 2.50000000e-01] [2.93477309e-01 2.61917062e-01 7.50000000e-01] [7.05997751e-01 1.75976002e-01 4.50314437e-01] [2.94002249e-01 8.24023998e-01 9.50314437e-01] [2.94002249e-01 1.75976002e-01 4.96855634e-02] [7.05997751e-01 8.24023998e-01 5.49685563e-01] [2.05997751e-01 6.75976002e-01 4.50314437e-01] [7.94002249e-01 3.24023998e-01 9.50314437e-01] [7.94002249e-01 6.75976002e-01 4.96855634e-02] [2.05997751e-01 3.24023998e-01 5.49685563e-01] [2.94002249e-01 8.24023998e-01 5.49685563e-01] [7.05997751e-01 1.75976002e-01 4.96855634e-02] [7.05997751e-01 8.24023998e-01 9.50314437e-01] [2.94002249e-01 1.75976002e-01 4.50314437e-01] [7.94002249e-01 3.24023998e-01 5.49685563e-01] [2.05997751e-01 6.75976002e-01 4.96855634e-02] [2.05997751e-01 3.24023998e-01 9.50314437e-01] [7.94002249e-01 6.75976002e-01 4.50314437e-01]] cellpar = Cell([[7.574929387207109, -2.7949556655456187e-37, 0.0], [-2.9627975768252184e-36, 18.97335466326825, 0.0], [0.0, 0.0, 14.128880927653091]]) 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] [-3.32609996e-45 2.12998939e-08 -1.39321522e-30] [ 3.32609996e-45 -2.12998939e-08 1.04491142e-30] [-3.32609996e-45 2.12998939e-08 -6.96607612e-31] [ 3.32609996e-45 -2.12998939e-08 -6.96607612e-31] [-9.19038268e-60 5.88539667e-23 0.00000000e+00] [ 7.96499832e-60 -5.10067712e-23 0.00000000e+00] [-8.02026846e-22 -2.35415867e-23 -5.84356819e-24] [-3.06346089e-60 1.96179889e-23 -5.84356819e-24] [-1.83807654e-60 1.17707933e-23 0.00000000e+00] [ 8.02026846e-22 1.96179889e-23 0.00000000e+00] [-2.45076871e-60 1.56943911e-23 5.84356819e-24] [-8.02026846e-22 -1.96179889e-23 -1.75307046e-23] [ 1.00791819e-44 -6.45457168e-08 -1.62342076e-08] [-1.00791819e-44 6.45457168e-08 -1.62342076e-08] [ 1.00791819e-44 -6.45457168e-08 1.62342076e-08] [-1.00791819e-44 6.45457168e-08 1.62342076e-08] [ 1.00791819e-44 -6.45457168e-08 -1.62342076e-08] [-1.00791819e-44 6.45457168e-08 -1.62342076e-08] [ 1.00791819e-44 -6.45457168e-08 1.62342076e-08] [-1.00791819e-44 6.45457168e-08 1.62342076e-08] [ 1.41052020e-45 -9.03278042e-09 2.84498952e-09] [-1.41052020e-45 9.03278042e-09 2.84498952e-09] [ 1.41052020e-45 -9.03278042e-09 -2.84498952e-09] [-1.41052020e-45 9.03278042e-09 -2.84498952e-09] [ 1.41052020e-45 -9.03278042e-09 2.84498952e-09] [-1.41052020e-45 9.03278042e-09 2.84498952e-09] [ 1.41052020e-45 -9.03278042e-09 -2.84498952e-09] [-1.41052020e-45 9.03278042e-09 -2.84498952e-09] [-1.34727585e-07 1.73087539e-07 1.39321522e-30] [ 1.34727585e-07 -1.73087539e-07 2.08982284e-30] [ 1.34727585e-07 1.73087539e-07 1.39321522e-30] [-1.34727585e-07 -1.73087539e-07 -1.04491142e-30] [-1.34727585e-07 1.73087539e-07 2.78643045e-30] [ 1.34727585e-07 -1.73087539e-07 6.96607612e-31] [ 1.34727585e-07 1.73087539e-07 2.78643045e-30] [-1.34727585e-07 -1.73087539e-07 -2.43812664e-30] [ 5.45949158e-09 -9.86812539e-08 -8.60167369e-08] [-5.45949158e-09 9.86812539e-08 -8.60167369e-08] [-5.45949158e-09 -9.86812539e-08 8.60167369e-08] [ 5.45949158e-09 9.86812539e-08 8.60167369e-08] [ 5.45949158e-09 -9.86812539e-08 -8.60167369e-08] [-5.45949158e-09 9.86812539e-08 -8.60167369e-08] [-5.45949158e-09 -9.86812539e-08 8.60167369e-08] [ 5.45949158e-09 9.86812539e-08 8.60167369e-08] [-5.45949158e-09 9.86812539e-08 8.60167369e-08] [ 5.45949158e-09 -9.86812539e-08 8.60167369e-08] [ 5.45949158e-09 9.86812539e-08 -8.60167369e-08] [-5.45949158e-09 -9.86812539e-08 -8.60167369e-08] [-5.45949158e-09 9.86812539e-08 8.60167369e-08] [ 5.45949158e-09 -9.86812539e-08 8.60167369e-08] [ 5.45949158e-09 9.86812539e-08 -8.60167369e-08] [-5.45949158e-09 -9.86812539e-08 -8.60167369e-08] [-1.05309308e-09 -1.18243459e-08 -1.49748515e-09] [ 1.05309308e-09 1.18243459e-08 -1.49748515e-09] [ 1.05309308e-09 -1.18243459e-08 1.49748515e-09] [-1.05309308e-09 1.18243459e-08 1.49748515e-09] [-1.05309308e-09 -1.18243459e-08 -1.49748515e-09] [ 1.05309308e-09 1.18243459e-08 -1.49748515e-09] [ 1.05309308e-09 -1.18243459e-08 1.49748515e-09] [-1.05309308e-09 1.18243459e-08 1.49748515e-09] [ 1.05309308e-09 1.18243459e-08 1.49748515e-09] [-1.05309308e-09 -1.18243459e-08 1.49748515e-09] [-1.05309308e-09 1.18243459e-08 -1.49748515e-09] [ 1.05309308e-09 -1.18243459e-08 -1.49748515e-09] [ 1.05309308e-09 1.18243459e-08 1.49748515e-09] [-1.05309308e-09 -1.18243459e-08 1.49748515e-09] [-1.05309308e-09 1.18243459e-08 -1.49748515e-09] [ 1.05309308e-09 -1.18243459e-08 -1.49748515e-09] [-6.42211254e-45 4.11263395e-08 -1.11457218e-29] [ 6.42211254e-45 -4.11263395e-08 1.11457218e-29] [-6.42211254e-45 4.11263395e-08 0.00000000e+00] [ 6.42211254e-45 -4.11263395e-08 0.00000000e+00] [-1.22149710e-45 7.82230212e-09 -2.88744261e-08] [ 1.22149710e-45 -7.82230212e-09 -2.88744261e-08] [-1.22149710e-45 7.82230212e-09 2.88744261e-08] [ 1.22149710e-45 -7.82230212e-09 2.88744261e-08] [-1.22149710e-45 7.82230212e-09 -2.88744261e-08] [ 1.22149710e-45 -7.82230212e-09 -2.88744261e-08] [-1.22149710e-45 7.82230212e-09 2.88744261e-08] [ 1.22149710e-45 -7.82230212e-09 2.88744261e-08] [-1.23324595e-07 -1.53501478e-08 0.00000000e+00] [ 1.23324595e-07 1.53501478e-08 6.68743308e-29] [ 1.23324595e-07 -1.53501478e-08 4.45828872e-29] [-1.23324595e-07 1.53501478e-08 -2.22914436e-29] [-1.23324595e-07 -1.53501478e-08 0.00000000e+00] [ 1.23324595e-07 1.53501478e-08 2.22914436e-29] [ 1.23324595e-07 -1.53501478e-08 8.91657744e-29] [-1.23324595e-07 1.53501478e-08 2.22914436e-29] [-1.75499650e-07 -1.34479085e-08 -5.46363757e-09] [ 1.75499650e-07 1.34479085e-08 -5.46363757e-09] [ 1.75499650e-07 -1.34479085e-08 5.46363757e-09] [-1.75499650e-07 1.34479085e-08 5.46363757e-09] [-1.75499650e-07 -1.34479085e-08 -5.46363757e-09] [ 1.75499650e-07 1.34479085e-08 -5.46363757e-09] [ 1.75499650e-07 -1.34479085e-08 5.46363757e-09] [-1.75499650e-07 1.34479085e-08 5.46363757e-09] [ 1.75499650e-07 1.34479085e-08 5.46363757e-09] [-1.75499650e-07 -1.34479085e-08 5.46363757e-09] [-1.75499650e-07 1.34479085e-08 -5.46363757e-09] [ 1.75499650e-07 -1.34479085e-08 -5.46363757e-09] [ 1.75499650e-07 1.34479085e-08 5.46363757e-09] [-1.75499650e-07 -1.34479085e-08 5.46363757e-09] [-1.75499650e-07 1.34479085e-08 -5.46363757e-09] [ 1.75499650e-07 -1.34479085e-08 -5.46363757e-09]] stress = [ 2.77515995e-09 -1.41635786e-09 -1.15839657e-09 0.00000000e+00 0.00000000e+00 1.37220099e-33] energy per atom = -19.305147235950667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0