element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 14:49:41 -1800.583293 3.0219 BFGS: 1 14:49:42 -1802.713287 1.1708 BFGS: 2 14:49:43 -1803.788042 0.6510 BFGS: 3 14:49:43 -1803.971406 0.4512 BFGS: 4 14:49:43 -1804.090886 0.2908 BFGS: 5 14:49:44 -1804.103215 0.2994 BFGS: 6 14:49:44 -1804.109871 0.3036 BFGS: 7 14:49:45 -1804.118199 0.3034 BFGS: 8 14:49:45 -1804.133617 0.2957 BFGS: 9 14:49:46 -1804.152865 0.2818 BFGS: 10 14:49:47 -1804.172359 0.2669 BFGS: 11 14:49:47 -1804.193820 0.2520 BFGS: 12 14:49:48 -1804.215202 0.2370 BFGS: 13 14:49:48 -1804.242918 0.2225 BFGS: 14 14:49:49 -1804.283960 0.2161 BFGS: 15 14:49:49 -1804.305132 0.2108 BFGS: 16 14:49:50 -1804.326046 0.2022 BFGS: 17 14:49:50 -1804.350098 0.1910 BFGS: 18 14:49:51 -1804.368504 0.1777 BFGS: 19 14:49:52 -1804.385921 0.1627 BFGS: 20 14:49:53 -1804.401119 0.1463 BFGS: 21 14:49:53 -1804.415114 0.1286 BFGS: 22 14:49:54 -1804.427069 0.1100 BFGS: 23 14:49:54 -1804.437125 0.0903 BFGS: 24 14:49:55 -1804.444877 0.0699 BFGS: 25 14:49:55 -1804.451199 0.0663 BFGS: 26 14:49:56 -1804.461843 0.0843 BFGS: 27 14:49:56 -1804.469420 0.1025 BFGS: 28 14:49:57 -1804.469735 0.1055 BFGS: 29 14:49:57 -1804.474735 0.1100 BFGS: 30 14:49:58 -1804.476246 0.1106 BFGS: 31 14:49:58 -1804.473947 0.1036 BFGS: 32 14:49:59 -1804.476340 0.0896 BFGS: 33 14:50:00 -1804.474973 0.0737 BFGS: 34 14:50:01 -1804.478351 0.0571 BFGS: 35 14:50:01 -1804.481906 0.0527 BFGS: 36 14:50:02 -1804.485325 0.0446 BFGS: 37 14:50:02 -1804.492842 0.0317 BFGS: 38 14:50:03 -1804.499894 0.0157 BFGS: 39 14:50:04 -1804.500112 0.0094 BFGS: 40 14:50:05 -1804.500194 0.0081 BFGS: 41 14:50:06 -1804.500181 0.0076 BFGS: 42 14:50:07 -1804.500148 0.0072 BFGS: 43 14:50:08 -1804.500226 0.0067 BFGS: 44 14:50:08 -1804.500166 0.0071 BFGS: 45 14:50:09 -1804.500276 0.0077 BFGS: 46 14:50:11 -1804.500449 0.0086 BFGS: 47 14:50:13 -1804.500680 0.0129 BFGS: 48 14:50:13 -1804.500969 0.0181 BFGS: 49 14:50:14 -1804.506682 0.0199 BFGS: 50 14:50:14 -1804.506965 0.0175 BFGS: 51 14:50:15 -1804.507314 0.0104 BFGS: 52 14:50:15 -1804.511993 0.0026 BFGS: 53 14:50:16 -1804.511810 0.0008 BFGS: 54 14:50:16 -1804.512037 0.0002 BFGS: 55 14:50:17 -1804.512021 0.0001 BFGS: 56 14:50:17 -1804.512001 0.0000 BFGS: 57 14:50:19 -1804.511799 0.0000 BFGS: 58 14:50:20 -1804.512029 0.0000 BFGS: 59 14:50:21 -1804.512033 0.0000 BFGS: 60 14:50:21 -1804.511877 0.0000 BFGS: 61 14:50:22 -1804.512048 0.0000 BFGS: 62 14:50:22 -1804.512035 0.0000 BFGS: 63 14:50:23 -1804.512041 0.0000 BFGS: 64 14:50:23 -1804.512025 0.0000 BFGS: 65 14:50:25 -1804.511807 0.0000 BFGS: 66 14:50:25 -1804.512019 0.0000 BFGS: 67 14:50:26 -1804.511999 0.0000 BFGS: 68 14:50:27 -1804.512015 0.0000 BFGS: 69 14:50:28 -1804.512004 0.0000 BFGS: 70 14:50:29 -1804.512006 0.0000 BFGS: 71 14:50:29 -1804.512009 0.0000 BFGS: 72 14:50:30 -1804.512019 0.0000 BFGS: 73 14:50:30 -1804.511992 0.0000 BFGS: 74 14:50:31 -1804.511985 0.0000 BFGS: 75 14:50:32 -1804.511790 0.0000 BFGS: 76 14:50:32 -1804.511995 0.0000 BFGS: 77 14:50:33 -1804.512003 0.0000 BFGS: 78 14:50:33 -1804.512018 0.0000 BFGS: 79 14:50:34 -1804.511995 0.0000 BFGS: 80 14:50:34 -1804.512017 0.0000 BFGS: 81 14:50:35 -1804.511995 0.0000 BFGS: 82 14:50:35 -1804.512007 0.0000 BFGS: 83 14:50:35 -1804.512025 0.0000 BFGS: 84 14:50:36 -1804.511816 0.0000 BFGS: 85 14:50:36 -1804.512050 0.0000 BFGS: 86 14:50:37 -1804.512017 0.0000 BFGS: 87 14:50:38 -1804.512012 0.0000 BFGS: 88 14:50:39 -1804.512008 0.0000 BFGS: 89 14:50:39 -1804.512052 0.0000 BFGS: 90 14:50:40 -1804.511988 0.0000 BFGS: 91 14:50:41 -1804.512020 0.0000 BFGS: 92 14:50:42 -1804.512024 0.0000 BFGS: 93 14:50:43 -1804.512019 0.0000 BFGS: 94 14:50:43 -1804.511983 0.0000 BFGS: 95 14:50:44 -1804.512027 0.0000 BFGS: 96 14:50:45 -1804.512024 0.0000 BFGS: 97 14:50:46 -1804.511981 0.0000 BFGS: 98 14:50:46 -1804.512017 0.0000 BFGS: 99 14:50:47 -1804.511819 0.0000 BFGS: 100 14:50:48 -1804.511984 0.0000 BFGS: 101 14:50:48 -1804.512030 0.0000 BFGS: 102 14:50:49 -1804.512015 0.0000 BFGS: 103 14:50:49 -1804.511829 0.0000 BFGS: 104 14:50:50 -1804.512035 0.0000 BFGS: 105 14:50:51 -1804.512017 0.0000 BFGS: 106 14:50:51 -1804.511844 0.0000 BFGS: 107 14:50:52 -1804.512027 0.0000 BFGS: 108 14:50:53 -1804.512019 0.0000 BFGS: 109 14:50:53 -1804.512008 0.0000 BFGS: 110 14:50:54 -1804.512030 0.0000 BFGS: 111 14:50:54 -1804.512030 0.0000 BFGS: 112 14:50:55 -1804.512005 0.0000 BFGS: 113 14:50:55 -1804.512019 0.0000 BFGS: 114 14:50:56 -1804.512019 0.0000 BFGS: 115 14:50:57 -1804.512008 0.0000 BFGS: 116 14:50:58 -1804.512019 0.0000 BFGS: 117 14:50:58 -1804.512030 0.0000 BFGS: 118 14:50:59 -1804.511822 0.0000 BFGS: 119 14:50:59 -1804.512030 0.0000 BFGS: 120 14:51:00 -1804.512025 0.0000 BFGS: 121 14:51:01 -1804.511826 0.0000 BFGS: 122 14:51:02 -1804.512015 0.0000 BFGS: 123 14:51:02 -1804.512029 0.0000 BFGS: 124 14:51:03 -1804.512019 0.0000 BFGS: 125 14:51:04 -1804.512030 0.0000 BFGS: 126 14:51:04 -1804.512008 0.0000 BFGS: 127 14:51:05 -1804.512019 0.0000 BFGS: 128 14:51:06 -1804.512019 0.0000 BFGS: 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0.0000 BFGS: 155 14:51:23 -1804.512020 0.0000 BFGS: 156 14:51:23 -1804.512019 0.0000 BFGS: 157 14:51:24 -1804.512019 0.0000 BFGS: 158 14:51:24 -1804.512008 0.0000 BFGS: 159 14:51:25 -1804.512030 0.0000 BFGS: 160 14:51:26 -1804.512019 0.0000 BFGS: 161 14:51:26 -1804.512019 0.0000 BFGS: 162 14:51:27 -1804.512008 0.0000 BFGS: 163 14:51:27 -1804.512030 0.0000 BFGS: 164 14:51:28 -1804.512019 0.0000 BFGS: 165 14:51:29 -1804.512019 0.0000 BFGS: 166 14:51:30 -1804.512008 0.0000 BFGS: 167 14:51:31 -1804.512030 0.0000 BFGS: 168 14:51:32 -1804.512019 0.0000 BFGS: 169 14:51:32 -1804.512019 0.0000 BFGS: 170 14:51:33 -1804.511811 0.0000 BFGS: 171 14:51:33 -1804.512015 0.0000 BFGS: 172 14:51:34 -1804.512019 0.0000 BFGS: 173 14:51:34 -1804.512019 0.0000 BFGS: 174 14:51:35 -1804.512019 0.0000 BFGS: 175 14:51:35 -1804.512008 0.0000 BFGS: 176 14:51:36 -1804.511833 0.0000 BFGS: 177 14:51:36 -1804.512009 0.0000 BFGS: 178 14:51:37 -1804.511998 0.0000 BFGS: 179 14:51:37 -1804.512026 0.0000 BFGS: 180 14:51:38 -1804.512020 0.0000 BFGS: 181 14:51:39 -1804.511823 0.0000 BFGS: 182 14:51:39 -1804.512015 0.0000 BFGS: 183 14:51:40 -1804.512019 0.0000 BFGS: 184 14:51:41 -1804.512008 0.0000 BFGS: 185 14:51:41 -1804.512023 0.0000 BFGS: 186 14:51:41 -1804.512026 0.0000 BFGS: 187 14:51:42 -1804.512019 0.0000 BFGS: 188 14:51:43 -1804.512008 0.0000 BFGS: 189 14:51:43 -1804.512023 0.0000 BFGS: 190 14:51:44 -1804.512026 0.0000 BFGS: 191 14:51:44 -1804.512019 0.0000 BFGS: 192 14:51:45 -1804.512019 0.0000 BFGS: 193 14:51:45 -1804.512008 0.0000 BFGS: 194 14:51:46 -1804.512023 0.0000 BFGS: 195 14:51:47 -1804.512026 0.0000 BFGS: 196 14:51:48 -1804.512019 0.0000 BFGS: 197 14:51:48 -1804.512008 0.0000 BFGS: 198 14:51:49 -1804.512023 0.0000 BFGS: 199 14:51:49 -1804.512026 0.0000 BFGS: 200 14:51:50 -1804.512019 0.0000 BFGS: 201 14:51:51 -1804.512019 0.0000 BFGS: 202 14:51:51 -1804.511811 0.0000 BFGS: 203 14:51:52 -1804.512009 0.0000 BFGS: 204 14:51:52 -1804.512026 0.0000 BFGS: 205 14:51:53 -1804.512019 0.0000 BFGS: 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0.0000 BFGS: 232 14:52:10 -1804.512019 0.0000 BFGS: 233 14:52:11 -1804.512019 0.0000 BFGS: 234 14:52:11 -1804.512008 0.0000 BFGS: 235 14:52:12 -1804.512023 0.0000 BFGS: 236 14:52:12 -1804.512026 0.0000 BFGS: 237 14:52:13 -1804.512019 0.0000 BFGS: 238 14:52:13 -1804.511822 0.0000 BFGS: 239 14:52:13 -1804.511998 0.0000 BFGS: 240 14:52:14 -1804.512024 0.0000 BFGS: 241 14:52:14 -1804.512020 0.0000 BFGS: 242 14:52:15 -1804.512020 0.0000 BFGS: 243 14:52:15 -1804.512008 0.0000 BFGS: 244 14:52:16 -1804.512023 0.0000 BFGS: 245 14:52:16 -1804.512026 0.0000 BFGS: 246 14:52:17 -1804.512019 0.0000 BFGS: 247 14:52:17 -1804.512019 0.0000 BFGS: 248 14:52:18 -1804.512008 0.0000 BFGS: 249 14:52:18 -1804.512023 0.0000 BFGS: 250 14:52:19 -1804.512020 0.0000 BFGS: 251 14:52:19 -1804.512020 0.0000 BFGS: 252 14:52:20 -1804.511822 0.0000 BFGS: 253 14:52:20 -1804.511998 0.0000 BFGS: 254 14:52:21 -1804.512024 0.0000 BFGS: 255 14:52:22 -1804.512027 0.0000 BFGS: 256 14:52:22 -1804.511822 0.0000 BFGS: 257 14:52:22 -1804.511998 0.0000 BFGS: 258 14:52:23 -1804.512019 0.0000 BFGS: 259 14:52:24 -1804.511822 0.0000 BFGS: 260 14:52:24 -1804.512009 0.0000 BFGS: 261 14:52:24 -1804.512020 0.0000 BFGS: 262 14:52:25 -1804.512008 0.0000 BFGS: 263 14:52:26 -1804.512023 0.0000 BFGS: 264 14:52:27 -1804.512026 0.0000 BFGS: 265 14:52:28 -1804.512019 0.0000 BFGS: 266 14:52:28 -1804.512019 0.0000 BFGS: 267 14:52:28 -1804.512008 0.0000 BFGS: 268 14:52:29 -1804.511826 0.0000 BFGS: 269 14:52:29 -1804.512016 0.0000 BFGS: 270 14:52:30 -1804.512008 0.0000 BFGS: 271 14:52:30 -1804.512019 0.0000 BFGS: 272 14:52:31 -1804.512019 0.0000 BFGS: 273 14:52:31 -1804.512019 0.0000 BFGS: 274 14:52:32 -1804.512019 0.0000 BFGS: 275 14:52:33 -1804.511822 0.0000 BFGS: 276 14:52:34 -1804.511998 0.0000 BFGS: 277 14:52:34 -1804.512023 0.0000 BFGS: 278 14:52:35 -1804.512026 0.0000 BFGS: 279 14:52:35 -1804.512019 0.0000 BFGS: 280 14:52:37 -1804.511811 0.0000 BFGS: 281 14:52:38 -1804.512009 0.0000 BFGS: 282 14:52:38 -1804.512020 0.0000 BFGS: 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-1804.511997 0.0000 BFGS: 9852 15:30:38 -1804.512000 0.0000 BFGS: 9853 15:30:38 -1804.511996 0.0000 BFGS: 9854 15:30:38 -1804.511992 0.0000 BFGS: 9855 15:30:38 -1804.511996 0.0000 BFGS: 9856 15:30:39 -1804.512004 0.0000 BFGS: 9857 15:30:39 -1804.511992 0.0000 BFGS: 9858 15:30:39 -1804.511996 0.0000 BFGS: 9859 15:30:39 -1804.512004 0.0000 BFGS: 9860 15:30:39 -1804.511794 0.0000 BFGS: 9861 15:30:39 -1804.511996 0.0000 BFGS: 9862 15:30:39 -1804.511996 0.0000 BFGS: 9863 15:30:39 -1804.511992 0.0000 BFGS: 9864 15:30:39 -1804.511996 0.0000 BFGS: 9865 15:30:39 -1804.512004 0.0000 BFGS: 9866 15:30:39 -1804.511992 0.0000 BFGS: 9867 15:30:40 -1804.511996 0.0000 BFGS: 9868 15:30:40 -1804.511807 0.0000 BFGS: 9869 15:30:40 -1804.511996 0.0000 BFGS: 9870 15:30:40 -1804.511992 0.0000 BFGS: 9871 15:30:40 -1804.511996 0.0000 BFGS: 9872 15:30:40 -1804.511996 0.0000 BFGS: 9873 15:30:40 -1804.511992 0.0000 BFGS: 9874 15:30:40 -1804.512004 0.0000 BFGS: 9875 15:30:40 -1804.511992 0.0000 BFGS: 9876 15:30:40 -1804.511996 0.0000 BFGS: 9877 15:30:41 -1804.512004 0.0000 BFGS: 9878 15:30:41 -1804.511992 0.0000 BFGS: 9879 15:30:41 -1804.511996 0.0000 BFGS: 9880 15:30:41 -1804.511996 0.0000 BFGS: 9881 15:30:41 -1804.512000 0.0000 BFGS: 9882 15:30:41 -1804.511799 0.0000 BFGS: 9883 15:30:41 -1804.511996 0.0000 BFGS: 9884 15:30:41 -1804.511996 0.0000 BFGS: 9885 15:30:41 -1804.511795 0.0000 BFGS: 9886 15:30:41 -1804.511997 0.0000 BFGS: 9887 15:30:42 -1804.511996 0.0000 BFGS: 9888 15:30:42 -1804.511803 0.0000 BFGS: 9889 15:30:42 -1804.511998 0.0000 BFGS: 9890 15:30:42 -1804.511996 0.0000 BFGS: 9891 15:30:42 -1804.511992 0.0000 BFGS: 9892 15:30:42 -1804.511996 0.0000 BFGS: 9893 15:30:42 -1804.511996 0.0000 BFGS: 9894 15:30:42 -1804.512000 0.0000 BFGS: 9895 15:30:42 -1804.511996 0.0000 BFGS: 9896 15:30:42 -1804.511996 0.0000 BFGS: 9897 15:30:43 -1804.512000 0.0000 BFGS: 9898 15:30:43 -1804.511996 0.0000 BFGS: 9899 15:30:43 -1804.511992 0.0000 BFGS: 9900 15:30:43 -1804.511996 0.0000 BFGS: 9901 15:30:43 -1804.512004 0.0000 BFGS: 9902 15:30:43 -1804.511992 0.0000 BFGS: 9903 15:30:43 -1804.511996 0.0000 BFGS: 9904 15:30:43 -1804.512004 0.0000 BFGS: 9905 15:30:43 -1804.511992 0.0000 BFGS: 9906 15:30:44 -1804.511996 0.0000 BFGS: 9907 15:30:44 -1804.511996 0.0000 BFGS: 9908 15:30:44 -1804.512000 0.0000 BFGS: 9909 15:30:44 -1804.511996 0.0000 BFGS: 9910 15:30:44 -1804.511992 0.0000 BFGS: 9911 15:30:44 -1804.511809 0.0000 BFGS: 9912 15:30:44 -1804.511996 0.0000 BFGS: 9913 15:30:44 -1804.511794 0.0000 BFGS: 9914 15:30:44 -1804.511997 0.0000 BFGS: 9915 15:30:44 -1804.511996 0.0000 BFGS: 9916 15:30:45 -1804.511996 0.0000 BFGS: 9917 15:30:45 -1804.511992 0.0000 BFGS: 9918 15:30:45 -1804.512004 0.0000 BFGS: 9919 15:30:45 -1804.511992 0.0000 BFGS: 9920 15:30:45 -1804.511996 0.0000 BFGS: 9921 15:30:45 -1804.511996 0.0000 BFGS: 9922 15:30:45 -1804.512000 0.0000 BFGS: 9923 15:30:45 -1804.511996 0.0000 BFGS: 9924 15:30:45 -1804.511996 0.0000 BFGS: 9925 15:30:46 -1804.512000 0.0000 BFGS: 9926 15:30:46 -1804.511996 0.0000 BFGS: 9927 15:30:46 -1804.511996 0.0000 BFGS: 9928 15:30:46 -1804.511992 0.0000 BFGS: 9929 15:30:46 -1804.511807 0.0000 BFGS: 9930 15:30:46 -1804.511996 0.0000 BFGS: 9931 15:30:46 -1804.511996 0.0000 BFGS: 9932 15:30:46 -1804.511992 0.0000 BFGS: 9933 15:30:46 -1804.511996 0.0000 BFGS: 9934 15:30:47 -1804.512000 0.0000 BFGS: 9935 15:30:47 -1804.511998 0.0000 BFGS: 9936 15:30:47 -1804.511992 0.0000 BFGS: 9937 15:30:47 -1804.511799 0.0000 BFGS: 9938 15:30:47 -1804.511997 0.0000 BFGS: 9939 15:30:47 -1804.511996 0.0000 BFGS: 9940 15:30:47 -1804.512000 0.0000 BFGS: 9941 15:30:47 -1804.511996 0.0000 BFGS: 9942 15:30:47 -1804.511799 0.0000 BFGS: 9943 15:30:47 -1804.511997 0.0000 BFGS: 9944 15:30:48 -1804.511992 0.0000 BFGS: 9945 15:30:48 -1804.511997 0.0000 BFGS: 9946 15:30:48 -1804.512004 0.0000 BFGS: 9947 15:30:48 -1804.511992 0.0000 BFGS: 9948 15:30:48 -1804.511799 0.0000 BFGS: 9949 15:30:48 -1804.511997 0.0000 BFGS: 9950 15:30:48 -1804.511799 0.0000 BFGS: 9951 15:30:48 -1804.511997 0.0000 BFGS: 9952 15:30:48 -1804.511795 0.0000 BFGS: 9953 15:30:49 -1804.511997 0.0000 BFGS: 9954 15:30:49 -1804.511997 0.0000 BFGS: 9955 15:30:49 -1804.511997 0.0000 BFGS: 9956 15:30:49 -1804.512000 0.0000 BFGS: 9957 15:30:49 -1804.511996 0.0000 BFGS: 9958 15:30:49 -1804.511996 0.0000 BFGS: 9959 15:30:49 -1804.511992 0.0000 BFGS: 9960 15:30:49 -1804.511807 0.0000 BFGS: 9961 15:30:49 -1804.511997 0.0000 BFGS: 9962 15:30:49 -1804.511997 0.0000 BFGS: 9963 15:30:50 -1804.511992 0.0000 BFGS: 9964 15:30:50 -1804.511997 0.0000 BFGS: 9965 15:30:50 -1804.512000 0.0000 BFGS: 9966 15:30:50 -1804.511998 0.0000 BFGS: 9967 15:30:50 -1804.511992 0.0000 BFGS: 9968 15:30:50 -1804.511996 0.0000 BFGS: 9969 15:30:50 -1804.512004 0.0000 BFGS: 9970 15:30:50 -1804.511992 0.0000 BFGS: 9971 15:30:50 -1804.511996 0.0000 BFGS: 9972 15:30:50 -1804.511996 0.0000 BFGS: 9973 15:30:50 -1804.512000 0.0000 BFGS: 9974 15:30:51 -1804.511996 0.0000 BFGS: 9975 15:30:51 -1804.511996 0.0000 BFGS: 9976 15:30:51 -1804.512000 0.0000 BFGS: 9977 15:30:51 -1804.511996 0.0000 BFGS: 9978 15:30:51 -1804.511992 0.0000 BFGS: 9979 15:30:51 -1804.511998 0.0000 BFGS: 9980 15:30:51 -1804.512000 0.0000 BFGS: 9981 15:30:51 -1804.511998 0.0000 BFGS: 9982 15:30:51 -1804.511992 0.0000 BFGS: 9983 15:30:51 -1804.512004 0.0000 BFGS: 9984 15:30:52 -1804.511996 0.0000 BFGS: 9985 15:30:52 -1804.511794 0.0000 BFGS: 9986 15:30:52 -1804.511998 0.0000 BFGS: 9987 15:30:52 -1804.511996 0.0000 BFGS: 9988 15:30:52 -1804.511992 0.0000 BFGS: 9989 15:30:52 -1804.512004 0.0000 BFGS: 9990 15:30:52 -1804.511992 0.0000 BFGS: 9991 15:30:52 -1804.511998 0.0000 BFGS: 9992 15:30:52 -1804.511992 0.0000 BFGS: 9993 15:30:52 -1804.512004 0.0000 BFGS: 9994 15:30:52 -1804.511996 0.0000 BFGS: 9995 15:30:53 -1804.511992 0.0000 BFGS: 9996 15:30:53 -1804.512004 0.0000 BFGS: 9997 15:30:53 -1804.511996 0.0000 BFGS: 9998 15:30:53 -1804.511992 0.0000 BFGS: 9999 15:30:53 -1804.511799 0.0000 BFGS: 10000 15:30:53 -1804.511997 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1340887004896053e-07 eV/Angstrom Maximum stress component: 3.299412495108517e-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', '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'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.06638825e-02 0.00000000e+00 1.30497129e-30] [9.49336117e-01 0.00000000e+00 7.95516641e-17] [1.99336117e-01 2.50000000e-01 2.50000000e-01] [3.00663883e-01 2.50000000e-01 2.50000000e-01] [5.06638825e-02 5.00000000e-01 5.00000000e-01] [9.49336117e-01 5.00000000e-01 5.00000000e-01] [1.99336117e-01 7.50000000e-01 7.50000000e-01] [3.00663883e-01 7.50000000e-01 7.50000000e-01] [5.50663883e-01 0.00000000e+00 5.00000000e-01] [4.49336117e-01 3.66528635e-31 5.00000000e-01] [6.99336117e-01 2.50000000e-01 7.50000000e-01] [8.00663883e-01 2.50000000e-01 7.50000000e-01] [5.50663883e-01 5.00000000e-01 4.36414724e-31] [4.49336117e-01 5.00000000e-01 7.95516641e-17] [6.99336117e-01 7.50000000e-01 2.50000000e-01] [8.00663883e-01 7.50000000e-01 2.50000000e-01] [6.62497238e-01 4.29429556e-31 7.95516641e-17] [3.37502762e-01 7.96511838e-31 0.00000000e+00] [5.87502762e-01 2.50000000e-01 2.50000000e-01] [9.12497238e-01 2.50000000e-01 2.50000000e-01] [6.62497238e-01 5.00000000e-01 5.00000000e-01] [3.37502762e-01 5.00000000e-01 5.00000000e-01] [5.87502762e-01 7.50000000e-01 7.50000000e-01] [9.12497238e-01 7.50000000e-01 7.50000000e-01] [1.62497238e-01 7.33341146e-31 5.00000000e-01] [8.37502762e-01 0.00000000e+00 5.00000000e-01] [8.75027616e-02 2.50000000e-01 7.50000000e-01] [4.12497238e-01 2.50000000e-01 7.50000000e-01] [1.62497238e-01 5.00000000e-01 7.95516641e-17] [8.37502762e-01 5.00000000e-01 0.00000000e+00] [8.75027616e-02 7.50000000e-01 2.50000000e-01] [4.12497238e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.86693863e-01 3.37202015e-31] [1.00000000e+00 2.13306137e-01 7.95516641e-17] [2.50000000e-01 4.63306137e-01 2.50000000e-01] [2.50000000e-01 3.66938627e-02 2.50000000e-01] [1.00000000e+00 2.86693863e-01 5.00000000e-01] [1.00000000e+00 7.13306137e-01 5.00000000e-01] [2.50000000e-01 9.63306137e-01 7.50000000e-01] [2.50000000e-01 5.36693863e-01 7.50000000e-01] [5.00000000e-01 7.86693863e-01 5.00000000e-01] [5.00000000e-01 2.13306137e-01 5.00000000e-01] [7.50000000e-01 4.63306137e-01 7.50000000e-01] [7.50000000e-01 3.66938627e-02 7.50000000e-01] [5.00000000e-01 2.86693863e-01 4.82784534e-31] [5.00000000e-01 7.13306137e-01 7.95516641e-17] [7.50000000e-01 9.63306137e-01 2.50000000e-01] [7.50000000e-01 5.36693863e-01 2.50000000e-01] [1.83913403e-01 4.01207632e-01 2.15721651e-01] [8.16086597e-01 5.98792368e-01 2.15721651e-01] [8.16086597e-01 4.01207632e-01 7.84278349e-01] [1.83913403e-01 5.98792368e-01 7.84278349e-01] [6.60865965e-02 8.48792368e-01 3.42783486e-02] [4.33913403e-01 6.51207632e-01 3.42783486e-02] [4.33913403e-01 8.48792368e-01 4.65721651e-01] [6.60865965e-02 6.51207632e-01 4.65721651e-01] [1.83913403e-01 9.01207632e-01 7.15721651e-01] [8.16086597e-01 9.87923677e-02 7.15721651e-01] [8.16086597e-01 9.01207632e-01 2.84278349e-01] [1.83913403e-01 9.87923677e-02 2.84278349e-01] [6.60865965e-02 3.48792368e-01 5.34278349e-01] [4.33913403e-01 1.51207632e-01 5.34278349e-01] [4.33913403e-01 3.48792368e-01 9.65721651e-01] [6.60865965e-02 1.51207632e-01 9.65721651e-01] [6.83913403e-01 4.01207632e-01 7.15721651e-01] [3.16086597e-01 5.98792368e-01 7.15721651e-01] [3.16086597e-01 4.01207632e-01 2.84278349e-01] [6.83913403e-01 5.98792368e-01 2.84278349e-01] [5.66086597e-01 8.48792368e-01 5.34278349e-01] [9.33913403e-01 6.51207632e-01 5.34278349e-01] [9.33913403e-01 8.48792368e-01 9.65721651e-01] [5.66086597e-01 6.51207632e-01 9.65721651e-01] [6.83913403e-01 9.01207632e-01 2.15721651e-01] [3.16086597e-01 9.87923677e-02 2.15721651e-01] [3.16086597e-01 9.01207632e-01 7.84278349e-01] [6.83913403e-01 9.87923677e-02 7.84278349e-01] [5.66086597e-01 3.48792368e-01 3.42783486e-02] [9.33913403e-01 1.51207632e-01 3.42783486e-02] [9.33913403e-01 3.48792368e-01 4.65721651e-01] [5.66086597e-01 1.51207632e-01 4.65721651e-01]] cellpar = Cell([23.072974187446302, 10.18417037081663, 5.496351678604801]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.44294617e-21 0.00000000e+00 1.09115413e-22] [ 0.00000000e+00 0.00000000e+00 5.45577066e-23] [-4.88589233e-21 0.00000000e+00 0.00000000e+00] [-3.66441925e-21 0.00000000e+00 3.63718044e-23] [ 2.44294617e-21 0.00000000e+00 -3.63718044e-23] [-1.22147308e-21 0.00000000e+00 -3.63718044e-23] [-1.22147308e-21 0.00000000e+00 3.63718044e-23] [ 2.44294617e-21 0.00000000e+00 7.27436088e-23] [ 2.44294617e-21 0.00000000e+00 7.27436088e-23] [ 2.44294617e-21 0.00000000e+00 9.09295110e-23] [ 1.22147308e-21 0.00000000e+00 -1.81859022e-23] [ 1.22147308e-21 0.00000000e+00 1.81859022e-23] [-3.66441925e-21 0.00000000e+00 -3.63718044e-23] [ 2.44294617e-21 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.31342899e-09 0.00000000e+00 0.00000000e+00] [ 1.31342899e-09 0.00000000e+00 0.00000000e+00] [ 1.31342899e-09 -2.66616909e-23 -4.10228651e-24] [-1.31342899e-09 1.27960748e-23 1.47381848e-24] [-1.31342899e-09 0.00000000e+00 0.00000000e+00] [ 1.31342899e-09 0.00000000e+00 0.00000000e+00] [ 1.31342899e-09 2.66617140e-23 4.10228651e-24] [-1.31342899e-09 -1.27960648e-23 -1.47381415e-24] [-1.31342899e-09 0.00000000e+00 0.00000000e+00] [ 1.31342899e-09 0.00000000e+00 0.00000000e+00] [ 1.31342899e-09 1.27960738e-23 -1.47381848e-24] [-1.31342899e-09 -2.66616919e-23 4.10228706e-24] [-1.31342899e-09 0.00000000e+00 0.00000000e+00] [ 1.31342899e-09 0.00000000e+00 0.00000000e+00] [ 1.31342899e-09 -1.27960728e-23 1.47381957e-24] [-1.31342899e-09 2.66617060e-23 -4.10228679e-24] [-4.96990974e-08 0.00000000e+00 0.00000000e+00] [ 4.96990974e-08 0.00000000e+00 0.00000000e+00] [ 4.96990974e-08 2.33413137e-23 1.43453562e-24] [-4.96990974e-08 6.10499611e-25 5.38242660e-24] [-4.96990974e-08 0.00000000e+00 0.00000000e+00] [ 4.96990974e-08 0.00000000e+00 0.00000000e+00] [ 4.96990974e-08 -2.33413133e-23 -1.43453887e-24] [-4.96990974e-08 -6.10507645e-25 -5.38242877e-24] [-4.96990974e-08 0.00000000e+00 0.00000000e+00] [ 4.96990974e-08 0.00000000e+00 0.00000000e+00] [ 4.96990974e-08 6.10495594e-25 -5.38242877e-24] [-4.96990974e-08 2.33413137e-23 -1.43453345e-24] [-4.96990974e-08 0.00000000e+00 0.00000000e+00] [ 4.96990974e-08 0.00000000e+00 0.00000000e+00] [ 4.96990974e-08 -6.10498607e-25 5.38242769e-24] [-4.96990974e-08 -2.33413137e-23 1.43453562e-24] [ 2.44294617e-21 -1.89979998e-08 1.81859022e-23] [-2.44294617e-21 1.89979998e-08 -1.81859022e-23] [ 2.57650629e-21 1.89979998e-08 8.40881357e-24] [ 2.74408022e-21 -1.89979998e-08 -6.50377243e-24] [ 0.00000000e+00 -1.89979998e-08 0.00000000e+00] [-4.88589233e-21 1.89979998e-08 -3.63718044e-23] [ 5.18702638e-21 1.89979998e-08 2.46896703e-23] [ 5.01945245e-21 -1.89979998e-08 9.77708862e-24] [-4.88589233e-21 -1.89979998e-08 -3.63718044e-23] [ 0.00000000e+00 1.89979998e-08 -3.63718044e-23] [-1.33560141e-22 1.89979998e-08 -8.40881791e-24] [-3.01134014e-22 -1.89979998e-08 4.28755725e-23] [-2.44294617e-21 -1.89979998e-08 -3.63718044e-23] [ 2.44294617e-21 1.89979998e-08 -3.63718044e-23] [-2.74408018e-21 1.89979998e-08 -6.50376810e-24] [-2.57650631e-21 -1.89979998e-08 4.47806201e-23] [-1.13408870e-07 -9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 -9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 9.28609048e-08 -1.04530730e-07] [ 1.13408870e-07 9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 -9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 -9.28609048e-08 1.04530730e-07] [-1.13408870e-07 -9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 -9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 9.28609048e-08 -1.04530730e-07] [ 1.13408870e-07 9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 -9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 -9.28609048e-08 1.04530730e-07] [-1.13408870e-07 -9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 -9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 9.28609048e-08 -1.04530730e-07] [ 1.13408870e-07 9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 -9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 -9.28609048e-08 1.04530730e-07] [-1.13408870e-07 -9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 -9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 9.28609048e-08 -1.04530730e-07] [ 1.13408870e-07 9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 -9.28609048e-08 -1.04530730e-07] [-1.13408870e-07 9.28609048e-08 1.04530730e-07] [ 1.13408870e-07 -9.28609048e-08 1.04530730e-07]] stress = [2.70825588e-08 7.79787436e-09 3.29941250e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.79699996401085 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 15:31:30 -1834.740762 2.4606 BFGS: 1 15:31:30 -1836.547369 1.0843 BFGS: 2 15:31:31 -1837.321935 0.8526 BFGS: 3 15:31:31 -1837.738043 0.6865 BFGS: 4 15:31:31 -1837.942611 0.3960 BFGS: 5 15:31:31 -1838.019506 0.3274 BFGS: 6 15:31:31 -1838.054277 0.3324 BFGS: 7 15:31:31 -1838.063046 0.3142 BFGS: 8 15:31:31 -1838.066050 0.3021 BFGS: 9 15:31:32 -1838.071380 0.2890 BFGS: 10 15:31:32 -1838.076632 0.2725 BFGS: 11 15:31:32 -1838.087645 0.2643 BFGS: 12 15:31:32 -1838.094620 0.2607 BFGS: 13 15:31:32 -1838.106329 0.2591 BFGS: 14 15:31:32 -1838.117715 0.2583 BFGS: 15 15:31:32 -1838.129396 0.2576 BFGS: 16 15:31:32 -1838.135300 0.2570 BFGS: 17 15:31:32 -1838.146338 0.2557 BFGS: 18 15:31:32 -1838.157650 0.2540 BFGS: 19 15:31:32 -1838.168547 0.2518 BFGS: 20 15:31:33 -1838.179652 0.2493 BFGS: 21 15:31:33 -1838.190630 0.2463 BFGS: 22 15:31:33 -1838.201374 0.2430 BFGS: 23 15:31:33 -1838.212116 0.2394 BFGS: 24 15:31:33 -1838.223024 0.2354 BFGS: 25 15:31:33 -1838.233669 0.2312 BFGS: 26 15:31:33 -1838.244471 0.2268 BFGS: 27 15:31:33 -1838.255029 0.2221 BFGS: 28 15:31:33 -1838.265192 0.2172 BFGS: 29 15:31:33 -1838.275700 0.2121 BFGS: 30 15:31:34 -1838.286337 0.2067 BFGS: 31 15:31:34 -1838.291993 0.2014 BFGS: 32 15:31:34 -1838.302323 0.1958 BFGS: 33 15:31:34 -1838.312301 0.1900 BFGS: 34 15:31:34 -1838.322093 0.1840 BFGS: 35 15:31:34 -1838.331883 0.1779 BFGS: 36 15:31:34 -1838.341312 0.1716 BFGS: 37 15:31:34 -1838.350617 0.1652 BFGS: 38 15:31:34 -1838.359703 0.1587 BFGS: 39 15:31:34 -1838.368698 0.1520 BFGS: 40 15:31:35 -1838.377357 0.1452 BFGS: 41 15:31:35 -1838.385784 0.1384 BFGS: 42 15:31:35 -1838.393755 0.1314 BFGS: 43 15:31:35 -1838.406127 0.1242 BFGS: 44 15:31:35 -1838.413533 0.1170 BFGS: 45 15:31:35 -1838.420528 0.1097 BFGS: 46 15:31:35 -1838.427432 0.1023 BFGS: 47 15:31:35 -1838.428626 0.0950 BFGS: 48 15:31:35 -1838.434850 0.0874 BFGS: 49 15:31:35 -1838.436140 0.0799 BFGS: 50 15:31:36 -1838.441383 0.0721 BFGS: 51 15:31:36 -1838.446445 0.0662 BFGS: 52 15:31:36 -1838.451093 0.0604 BFGS: 53 15:31:36 -1838.455121 0.0544 BFGS: 54 15:31:36 -1838.458631 0.0483 BFGS: 55 15:31:36 -1838.462156 0.0420 BFGS: 56 15:31:36 -1838.464948 0.0415 BFGS: 57 15:31:36 -1838.467234 0.0454 BFGS: 58 15:31:36 -1838.468945 0.0495 BFGS: 59 15:31:36 -1838.470433 0.0538 BFGS: 60 15:31:37 -1838.471449 0.0585 BFGS: 61 15:31:37 -1838.471637 0.0631 BFGS: 62 15:31:37 -1838.471843 0.0642 BFGS: 63 15:31:37 -1838.472627 0.0716 BFGS: 64 15:31:37 -1838.473151 0.0778 BFGS: 65 15:31:37 -1838.474624 0.0821 BFGS: 66 15:31:37 -1838.475494 0.0834 BFGS: 67 15:31:37 -1838.476748 0.0831 BFGS: 68 15:31:37 -1838.478219 0.0819 BFGS: 69 15:31:37 -1838.480161 0.0799 BFGS: 70 15:31:37 -1838.487337 0.0776 BFGS: 71 15:31:38 -1838.492520 0.0755 BFGS: 72 15:31:38 -1838.495049 0.0734 BFGS: 73 15:31:38 -1838.503184 0.0716 BFGS: 74 15:31:38 -1838.505930 0.0696 BFGS: 75 15:31:38 -1838.508728 0.0676 BFGS: 76 15:31:38 -1838.511373 0.0657 BFGS: 77 15:31:38 -1838.518459 0.0639 BFGS: 78 15:31:38 -1838.521060 0.0621 BFGS: 79 15:31:38 -1838.523681 0.0603 BFGS: 80 15:31:38 -1838.526346 0.0584 BFGS: 81 15:31:39 -1838.528977 0.0566 BFGS: 82 15:31:39 -1838.531526 0.0548 BFGS: 83 15:31:39 -1838.534112 0.0533 BFGS: 84 15:31:39 -1838.536600 0.0521 BFGS: 85 15:31:39 -1838.539183 0.0509 BFGS: 86 15:31:39 -1838.541588 0.0496 BFGS: 87 15:31:39 -1838.543925 0.0483 BFGS: 88 15:31:39 -1838.546139 0.0470 BFGS: 89 15:31:39 -1838.548554 0.0456 BFGS: 90 15:31:39 -1838.556159 0.0442 BFGS: 91 15:31:39 -1838.558169 0.0430 BFGS: 92 15:31:40 -1838.565828 0.0416 BFGS: 93 15:31:40 -1838.567843 0.0403 BFGS: 94 15:31:40 -1838.569718 0.0389 BFGS: 95 15:31:40 -1838.571600 0.0375 BFGS: 96 15:31:40 -1838.573407 0.0360 BFGS: 97 15:31:40 -1838.585147 0.0357 BFGS: 98 15:31:40 -1838.586833 0.0360 BFGS: 99 15:31:40 -1838.588390 0.0363 BFGS: 100 15:31:40 -1838.589878 0.0366 BFGS: 101 15:31:40 -1838.591360 0.0369 BFGS: 102 15:31:41 -1838.592781 0.0371 BFGS: 103 15:31:41 -1838.594156 0.0374 BFGS: 104 15:31:41 -1838.595493 0.0376 BFGS: 105 15:31:41 -1838.596829 0.0379 BFGS: 106 15:31:41 -1838.598009 0.0381 BFGS: 107 15:31:41 -1838.598998 0.0383 BFGS: 108 15:31:41 -1838.599858 0.0385 BFGS: 109 15:31:41 -1838.600826 0.0387 BFGS: 110 15:31:41 -1838.601625 0.0388 BFGS: 111 15:31:41 -1838.602417 0.0390 BFGS: 112 15:31:42 -1838.603032 0.0391 BFGS: 113 15:31:42 -1838.603587 0.0392 BFGS: 114 15:31:42 -1838.604105 0.0393 BFGS: 115 15:31:42 -1838.604512 0.0393 BFGS: 116 15:31:42 -1838.609231 0.0392 BFGS: 117 15:31:42 -1838.609512 0.0392 BFGS: 118 15:31:42 -1838.609712 0.0391 BFGS: 119 15:31:42 -1838.609833 0.0389 BFGS: 120 15:31:42 -1838.615445 0.0385 BFGS: 121 15:31:42 -1838.615580 0.0382 BFGS: 122 15:31:42 -1838.615684 0.0373 BFGS: 123 15:31:43 -1838.615860 0.0345 BFGS: 124 15:31:43 -1838.616466 0.0288 BFGS: 125 15:31:43 -1838.617268 0.0185 BFGS: 126 15:31:43 -1838.618340 0.0056 BFGS: 127 15:31:43 -1838.614117 0.0038 BFGS: 128 15:31:43 -1838.614187 0.0026 BFGS: 129 15:31:43 -1838.614221 0.0011 BFGS: 130 15:31:43 -1838.614293 0.0008 BFGS: 131 15:31:43 -1838.614361 0.0003 BFGS: 132 15:31:43 -1838.614328 0.0002 BFGS: 133 15:31:43 -1838.614337 0.0000 BFGS: 134 15:31:44 -1838.614327 0.0000 BFGS: 135 15:31:44 -1838.614389 0.0000 BFGS: 136 15:31:44 -1838.614347 0.0000 BFGS: 137 15:31:44 -1838.614357 0.0000 BFGS: 138 15:31:44 -1838.614401 0.0000 BFGS: 139 15:31:44 -1838.614386 0.0000 BFGS: 140 15:31:44 -1838.614373 0.0000 BFGS: 141 15:31:44 -1838.614367 0.0000 BFGS: 142 15:31:44 -1838.614369 0.0000 BFGS: 143 15:31:44 -1838.614356 0.0000 BFGS: 144 15:31:44 -1838.614352 0.0000 BFGS: 145 15:31:45 -1838.614385 0.0000 BFGS: 146 15:31:45 -1838.614378 0.0000 BFGS: 147 15:31:45 -1838.614373 0.0000 BFGS: 148 15:31:45 -1838.614380 0.0000 BFGS: 149 15:31:45 -1838.614359 0.0000 BFGS: 150 15:31:45 -1838.614387 0.0000 BFGS: 151 15:31:45 -1838.614371 0.0000 BFGS: 152 15:31:45 -1838.614375 0.0000 BFGS: 153 15:31:45 -1838.614367 0.0000 BFGS: 154 15:31:45 -1838.614369 0.0000 BFGS: 155 15:31:45 -1838.614389 0.0000 BFGS: 156 15:31:46 -1838.614377 0.0000 BFGS: 157 15:31:46 -1838.614380 0.0000 BFGS: 158 15:31:46 -1838.614371 0.0000 BFGS: 159 15:31:46 -1838.614389 0.0000 BFGS: 160 15:31:46 -1838.614366 0.0000 BFGS: 161 15:31:46 -1838.614367 0.0000 BFGS: 162 15:31:46 -1838.614372 0.0000 BFGS: 163 15:31:46 -1838.614384 0.0000 BFGS: 164 15:31:46 -1838.614371 0.0000 BFGS: 165 15:31:46 -1838.614389 0.0000 BFGS: 166 15:31:46 -1838.614373 0.0000 BFGS: 167 15:31:47 -1838.614380 0.0000 BFGS: 168 15:31:47 -1838.614380 0.0000 BFGS: 169 15:31:47 -1838.614381 0.0000 BFGS: 170 15:31:47 -1838.614372 0.0000 BFGS: 171 15:31:47 -1838.614390 0.0000 BFGS: 172 15:31:47 -1838.614378 0.0000 BFGS: 173 15:31:47 -1838.614378 0.0000 BFGS: 174 15:31:47 -1838.614368 0.0000 BFGS: 175 15:31:47 -1838.614386 0.0000 BFGS: 176 15:31:47 -1838.614386 0.0000 BFGS: 177 15:31:47 -1838.614375 0.0000 BFGS: 178 15:31:48 -1838.614369 0.0000 BFGS: 179 15:31:48 -1838.614378 0.0000 BFGS: 180 15:31:48 -1838.614377 0.0000 BFGS: 181 15:31:48 -1838.614376 0.0000 BFGS: 182 15:31:48 -1838.614377 0.0000 BFGS: 183 15:31:48 -1838.614386 0.0000 BFGS: 184 15:31:48 -1838.614377 0.0000 BFGS: 185 15:31:48 -1838.614376 0.0000 BFGS: 186 15:31:48 -1838.614377 0.0000 BFGS: 187 15:31:48 -1838.614377 0.0000 BFGS: 188 15:31:48 -1838.614368 0.0000 BFGS: 189 15:31:49 -1838.614386 0.0000 BFGS: 190 15:31:49 -1838.614376 0.0000 BFGS: 191 15:31:49 -1838.614379 0.0000 BFGS: 192 15:31:49 -1838.614386 0.0000 BFGS: 193 15:31:49 -1838.614368 0.0000 BFGS: 194 15:31:49 -1838.614378 0.0000 BFGS: 195 15:31:49 -1838.614377 0.0000 BFGS: 196 15:31:49 -1838.614376 0.0000 BFGS: 197 15:31:49 -1838.614377 0.0000 BFGS: 198 15:31:49 -1838.614386 0.0000 BFGS: 199 15:31:49 -1838.614369 0.0000 BFGS: 200 15:31:50 -1838.614386 0.0000 BFGS: 201 15:31:50 -1838.614376 0.0000 BFGS: 202 15:31:50 -1838.614377 0.0000 BFGS: 203 15:31:50 -1838.614368 0.0000 BFGS: 204 15:31:50 -1838.614396 0.0000 BFGS: 205 15:31:50 -1838.614368 0.0000 BFGS: 206 15:31:50 -1838.614377 0.0000 BFGS: 207 15:31:50 -1838.614376 0.0000 BFGS: 208 15:31:50 -1838.614369 0.0000 BFGS: 209 15:31:50 -1838.614386 0.0000 BFGS: 210 15:31:50 -1838.614376 0.0000 BFGS: 211 15:31:51 -1838.614369 0.0000 BFGS: 212 15:31:51 -1838.614386 0.0000 BFGS: 213 15:31:51 -1838.614386 0.0000 BFGS: 214 15:31:51 -1838.614368 0.0000 BFGS: 215 15:31:51 -1838.614378 0.0000 BFGS: 216 15:31:51 -1838.614377 0.0000 BFGS: 217 15:31:51 -1838.614376 0.0000 BFGS: 218 15:31:51 -1838.614377 0.0000 BFGS: 219 15:31:51 -1838.614386 0.0000 BFGS: 220 15:31:51 -1838.614377 0.0000 BFGS: 221 15:31:51 -1838.614376 0.0000 BFGS: 222 15:31:52 -1838.614377 0.0000 BFGS: 223 15:31:52 -1838.614369 0.0000 BFGS: 224 15:31:52 -1838.614385 0.0000 BFGS: 225 15:31:52 -1838.614377 0.0000 BFGS: 226 15:31:52 -1838.614368 0.0000 BFGS: 227 15:31:52 -1838.614387 0.0000 BFGS: 228 15:31:52 -1838.614386 0.0000 BFGS: 229 15:31:52 -1838.614368 0.0000 BFGS: 230 15:31:52 -1838.614377 0.0000 BFGS: 231 15:31:52 -1838.614377 0.0000 BFGS: 232 15:31:52 -1838.614376 0.0000 BFGS: 233 15:31:52 -1838.614387 0.0000 BFGS: 234 15:31:53 -1838.614377 0.0000 BFGS: 235 15:31:53 -1838.614376 0.0000 BFGS: 236 15:31:53 -1838.614377 0.0000 BFGS: 237 15:31:53 -1838.614376 0.0000 BFGS: 238 15:31:53 -1838.614369 0.0000 BFGS: 239 15:31:53 -1838.614386 0.0000 BFGS: 240 15:31:53 -1838.614386 0.0000 BFGS: 241 15:31:53 -1838.614369 0.0000 BFGS: 242 15:31:53 -1838.614385 0.0000 BFGS: 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0.0000 BFGS: 9988 15:39:10 -1838.614377 0.0000 BFGS: 9989 15:39:10 -1838.614369 0.0000 BFGS: 9990 15:39:10 -1838.614377 0.0000 BFGS: 9991 15:39:10 -1838.614386 0.0000 BFGS: 9992 15:39:10 -1838.614378 0.0000 BFGS: 9993 15:39:10 -1838.614386 0.0000 BFGS: 9994 15:39:10 -1838.614376 0.0000 BFGS: 9995 15:39:10 -1838.614369 0.0000 BFGS: 9996 15:39:10 -1838.614377 0.0000 BFGS: 9997 15:39:10 -1838.614377 0.0000 BFGS: 9998 15:39:10 -1838.614386 0.0000 BFGS: 9999 15:39:10 -1838.614378 0.0000 BFGS: 10000 15:39:10 -1838.614378 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1357717938146257e-07 eV/Angstrom Maximum stress component: 4.724538383777804e-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', '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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [7.99863896e-01 0.00000000e+00 0.00000000e+00] [2.00136104e-01 3.13833170e-31 3.71290457e-32] [4.50136104e-01 2.50000000e-01 2.50000000e-01] [4.98638957e-02 2.50000000e-01 2.50000000e-01] [7.99863896e-01 5.00000000e-01 5.00000000e-01] [2.00136104e-01 5.00000000e-01 5.00000000e-01] [4.50136104e-01 7.50000000e-01 7.50000000e-01] [4.98638957e-02 7.50000000e-01 7.50000000e-01] [2.99863896e-01 1.13536549e-31 5.00000000e-01] [7.00136104e-01 0.00000000e+00 5.00000000e-01] [9.50136104e-01 2.50000000e-01 7.50000000e-01] [5.49863896e-01 2.50000000e-01 7.50000000e-01] [2.99863896e-01 5.00000000e-01 0.00000000e+00] [7.00136104e-01 5.00000000e-01 1.13932649e-32] [9.50136104e-01 7.50000000e-01 2.50000000e-01] [5.49863896e-01 7.50000000e-01 2.50000000e-01] [3.33115989e-01 0.00000000e+00 0.00000000e+00] [6.66884011e-01 0.00000000e+00 0.00000000e+00] [9.16884011e-01 2.50000000e-01 2.50000000e-01] [5.83115989e-01 2.50000000e-01 2.50000000e-01] [3.33115989e-01 5.00000000e-01 5.00000000e-01] [6.66884011e-01 5.00000000e-01 5.00000000e-01] [9.16884011e-01 7.50000000e-01 7.50000000e-01] [5.83115989e-01 7.50000000e-01 7.50000000e-01] [8.33115989e-01 3.84236875e-32 5.00000000e-01] [1.66884011e-01 5.72980354e-32 5.00000000e-01] [4.16884011e-01 2.50000000e-01 7.50000000e-01] [8.31159888e-02 2.50000000e-01 7.50000000e-01] [8.33115989e-01 5.00000000e-01 0.00000000e+00] [1.66884011e-01 5.00000000e-01 0.00000000e+00] [4.16884011e-01 7.50000000e-01 2.50000000e-01] [8.31159888e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.72883274e-01 0.00000000e+00] [1.00000000e+00 1.27116726e-01 0.00000000e+00] [2.50000000e-01 3.77116726e-01 2.50000000e-01] [2.50000000e-01 1.22883274e-01 2.50000000e-01] [1.00000000e+00 3.72883274e-01 5.00000000e-01] [1.00000000e+00 6.27116726e-01 5.00000000e-01] [2.50000000e-01 8.77116726e-01 7.50000000e-01] [2.50000000e-01 6.22883274e-01 7.50000000e-01] [5.00000000e-01 8.72883274e-01 5.00000000e-01] [5.00000000e-01 1.27116726e-01 5.00000000e-01] [7.50000000e-01 3.77116726e-01 7.50000000e-01] [7.50000000e-01 1.22883274e-01 7.50000000e-01] [5.00000000e-01 3.72883274e-01 1.03533920e-31] [5.00000000e-01 6.27116726e-01 0.00000000e+00] [7.50000000e-01 8.77116726e-01 2.50000000e-01] [7.50000000e-01 6.22883274e-01 2.50000000e-01] [4.33255226e-01 1.82785216e-01 4.92553506e-01] [5.66744774e-01 8.17214784e-01 4.92553506e-01] [5.66744774e-01 1.82785216e-01 5.07446494e-01] [4.33255226e-01 8.17214784e-01 5.07446494e-01] [8.16744774e-01 6.72147837e-02 7.57446494e-01] [6.83255226e-01 4.32785216e-01 7.57446494e-01] [6.83255226e-01 6.72147837e-02 7.42553506e-01] [8.16744774e-01 4.32785216e-01 7.42553506e-01] [4.33255226e-01 6.82785216e-01 9.92553506e-01] [5.66744774e-01 3.17214784e-01 9.92553506e-01] [5.66744774e-01 6.82785216e-01 7.44649398e-03] [4.33255226e-01 3.17214784e-01 7.44649398e-03] [8.16744774e-01 5.67214784e-01 2.57446494e-01] [6.83255226e-01 9.32785216e-01 2.57446494e-01] [6.83255226e-01 5.67214784e-01 2.42553506e-01] [8.16744774e-01 9.32785216e-01 2.42553506e-01] [9.33255226e-01 1.82785216e-01 9.92553506e-01] [6.67447737e-02 8.17214784e-01 9.92553506e-01] [6.67447737e-02 1.82785216e-01 7.44649398e-03] [9.33255226e-01 8.17214784e-01 7.44649398e-03] [3.16744774e-01 6.72147837e-02 2.57446494e-01] [1.83255226e-01 4.32785216e-01 2.57446494e-01] [1.83255226e-01 6.72147837e-02 2.42553506e-01] [3.16744774e-01 4.32785216e-01 2.42553506e-01] [9.33255226e-01 6.82785216e-01 4.92553506e-01] [6.67447737e-02 3.17214784e-01 4.92553506e-01] [6.67447737e-02 6.82785216e-01 5.07446494e-01] [9.33255226e-01 3.17214784e-01 5.07446494e-01] [3.16744774e-01 5.67214784e-01 7.57446494e-01] [1.83255226e-01 9.32785216e-01 7.57446494e-01] [1.83255226e-01 5.67214784e-01 7.42553506e-01] [3.16744774e-01 9.32785216e-01 7.42553506e-01]] cellpar = Cell([21.10018600884106, 14.654110133960367, 4.902548301745428]) forces = [[ 1.09085405e-24 -3.03039895e-24 -4.05529291e-24] [ 5.45427025e-24 -2.12127926e-23 -3.04146968e-24] [-5.45427025e-24 3.03039895e-24 7.09676259e-24] [ 3.27256215e-24 -9.09119685e-24 -6.08293936e-24] [-2.18170810e-24 -3.03039895e-24 -1.11520555e-23] [-4.36341620e-24 -3.03039895e-24 0.00000000e+00] [ 3.27256215e-24 1.21215958e-23 -3.04146968e-24] [ 7.63597834e-24 0.00000000e+00 5.06911613e-24] [ 4.36341620e-24 6.06079790e-24 -2.02764645e-24] [ 0.00000000e+00 6.06079790e-24 6.08293936e-24] [-2.18170810e-24 -9.09119685e-24 -4.05529291e-24] [-2.18170810e-24 9.09119685e-24 3.04146968e-24] [ 7.63597834e-24 -6.06079790e-24 7.09676259e-24] [-5.45427025e-24 -6.06079790e-24 1.01382323e-24] [-6.54512430e-24 3.03039895e-24 -2.02764645e-24] [ 2.18170810e-24 3.03039895e-24 -6.08293936e-24] [ 3.48785586e-08 4.62402183e-29 -3.09394295e-29] [-3.48785586e-08 4.62402183e-29 1.54697148e-29] [-3.48785586e-08 -1.01150478e-28 -2.32045721e-29] [ 3.48785586e-08 1.73400819e-29 -2.32045721e-29] [ 3.48785586e-08 0.00000000e+00 0.00000000e+00] [-3.48785586e-08 0.00000000e+00 -1.23757718e-28] [-3.48785586e-08 -3.90151842e-29 -3.67405726e-29] [ 3.48785586e-08 5.78002729e-30 5.41440017e-29] [ 3.48785586e-08 4.62402183e-29 3.09394295e-29] [-3.48785586e-08 1.73400819e-29 3.09394295e-29] [-3.48785586e-08 3.46801638e-29 -3.09394295e-29] [ 3.48785586e-08 -1.00789226e-28 7.73485738e-29] [ 3.48785586e-08 0.00000000e+00 0.00000000e+00] [-3.48785586e-08 0.00000000e+00 0.00000000e+00] [-3.48785586e-08 -4.62402183e-29 3.09394295e-29] [ 3.48785586e-08 6.93603275e-29 -3.09394295e-29] [-3.13089333e-08 -9.82604640e-29 3.86742869e-30] [ 3.13089333e-08 -1.15600546e-29 -8.50834312e-29] [ 3.13089333e-08 4.31244224e-30 1.93371435e-29] [-3.13089333e-08 -6.93603275e-29 -5.02765730e-29] [-3.13089333e-08 0.00000000e+00 -6.18788591e-29] [ 3.13089333e-08 9.24804367e-29 3.09394295e-29] [ 3.13089333e-08 5.34652525e-29 1.16022861e-29] [-3.13089333e-08 1.15600546e-29 2.32045721e-29] [-3.13089333e-08 -1.15600546e-29 3.09394295e-29] [ 3.13089333e-08 -9.82604640e-29 4.83428586e-29] [ 3.13089333e-08 -5.78002729e-29 5.41440017e-29] [-3.13089333e-08 -4.19051979e-29 3.86742869e-29] [-3.13089333e-08 4.62402183e-29 0.00000000e+00] [ 3.13089333e-08 4.62402183e-29 -6.18788591e-29] [ 3.13089333e-08 1.15600546e-29 0.00000000e+00] [-3.13089333e-08 5.20202456e-29 -1.74034291e-29] [ 2.66321789e-28 6.61823417e-08 0.00000000e+00] [ 0.00000000e+00 -6.61823417e-08 0.00000000e+00] [ 4.66063131e-28 -6.61823417e-08 -3.86742869e-29] [-3.32902237e-28 6.61823417e-08 -7.73485738e-30] [ 1.33160895e-28 6.61823417e-08 -1.54697148e-29] [ 1.33160895e-28 -6.61823417e-08 1.54697148e-29] [ 1.99741342e-28 -6.61823417e-08 3.86742869e-29] [-1.99741342e-28 6.61823417e-08 -7.73485738e-30] [ 1.18596422e-28 6.61823417e-08 -1.16022861e-29] [-3.12095847e-29 -6.61823417e-08 -7.73485738e-30] [-9.98706710e-29 -6.61823417e-08 -1.54697148e-29] [-1.16515783e-28 6.61823417e-08 -1.13605718e-29] [-2.91289457e-29 6.61823417e-08 -7.73485738e-30] [-1.45644729e-29 -6.61823417e-08 -1.93371435e-29] [-2.49676678e-28 -6.61823417e-08 -1.93371435e-29] [-2.33031566e-28 6.61823417e-08 0.00000000e+00] [ 1.13577179e-07 3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 -3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 -3.00370667e-08 9.47909608e-08] [-1.13577179e-07 -3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 -3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 3.00370667e-08 -9.47909608e-08] [ 1.13577179e-07 3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 -3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 -3.00370667e-08 9.47909608e-08] [-1.13577179e-07 -3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 -3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 3.00370667e-08 -9.47909608e-08] [ 1.13577179e-07 3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 -3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 -3.00370667e-08 9.47909608e-08] [-1.13577179e-07 -3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 -3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 3.00370667e-08 -9.47909608e-08] [ 1.13577179e-07 3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 -3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 -3.00370667e-08 9.47909608e-08] [-1.13577179e-07 -3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 3.00370667e-08 9.47909608e-08] [ 1.13577179e-07 -3.00370667e-08 -9.47909608e-08] [-1.13577179e-07 3.00370667e-08 -9.47909608e-08]] stress = [ 4.72453838e-09 -3.28281922e-10 5.76631476e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.152233099293326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1