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 10:00:18 -1800.583293 3.021892 BFGS: 1 10:00:18 -1802.713287 1.170769 BFGS: 2 10:00:19 -1803.788042 0.650955 BFGS: 3 10:00:20 -1803.971406 0.451246 BFGS: 4 10:00:21 -1804.090886 0.290778 BFGS: 5 10:00:23 -1804.103215 0.299362 BFGS: 6 10:00:24 -1804.109871 0.303609 BFGS: 7 10:00:25 -1804.118199 0.303432 BFGS: 8 10:00:27 -1804.133617 0.295658 BFGS: 9 10:00:32 -1804.152865 0.281806 BFGS: 10 10:00:33 -1804.171999 0.266893 BFGS: 11 10:00:34 -1804.193836 0.251949 BFGS: 12 10:00:39 -1804.215551 0.237065 BFGS: 13 10:00:44 -1804.242983 0.222484 BFGS: 14 10:00:53 -1804.283717 0.216156 BFGS: 15 10:01:01 -1804.305100 0.210799 BFGS: 16 10:01:16 -1804.326110 0.202200 BFGS: 17 10:01:22 -1804.350324 0.190965 BFGS: 18 10:01:31 -1804.368538 0.177704 BFGS: 19 10:01:36 -1804.385906 0.162710 BFGS: 20 10:01:42 -1804.401096 0.146282 BFGS: 21 10:01:49 -1804.415108 0.128639 BFGS: 22 10:01:53 -1804.427037 0.109952 BFGS: 23 10:02:01 -1804.437146 0.090341 BFGS: 24 10:02:13 -1804.445124 0.069879 BFGS: 25 10:02:20 -1804.451257 0.066252 BFGS: 26 10:02:34 -1804.462108 0.084320 BFGS: 27 10:02:43 -1804.469159 0.102472 BFGS: 28 10:02:49 -1804.469770 0.105442 BFGS: 29 10:03:00 -1804.474966 0.110027 BFGS: 30 10:03:17 -1804.476257 0.110551 BFGS: 31 10:03:27 -1804.473753 0.103510 BFGS: 32 10:03:45 -1804.476558 0.089472 BFGS: 33 10:04:03 -1804.474922 0.073582 BFGS: 34 10:04:14 -1804.478056 0.056978 BFGS: 35 10:04:31 -1804.481883 0.052501 BFGS: 36 10:04:37 -1804.485280 0.044452 BFGS: 37 10:04:49 -1804.493126 0.031498 BFGS: 38 10:05:01 -1804.499901 0.015620 BFGS: 39 10:05:02 -1804.500105 0.009299 BFGS: 40 10:05:11 -1804.500203 0.008082 BFGS: 41 10:05:26 -1804.500203 0.007554 BFGS: 42 10:05:39 -1804.500172 0.007216 BFGS: 43 10:05:44 -1804.500211 0.006705 BFGS: 44 10:05:57 -1804.500212 0.007082 BFGS: 45 10:06:04 -1804.500096 0.007697 BFGS: 46 10:06:07 -1804.500230 0.008626 BFGS: 47 10:06:11 -1804.500531 0.012850 BFGS: 48 10:06:14 -1804.500980 0.018029 BFGS: 49 10:06:19 -1804.506646 0.019807 BFGS: 50 10:06:22 -1804.506973 0.017417 BFGS: 51 10:06:25 -1804.507024 0.010492 BFGS: 52 10:06:32 -1804.512003 0.002619 BFGS: 53 10:06:39 -1804.512039 0.000795 BFGS: 54 10:06:50 -1804.512011 0.000208 BFGS: 55 10:06:52 -1804.512040 0.000072 BFGS: 56 10:06:56 -1804.512039 0.000010 BFGS: 57 10:06:59 -1804.512050 0.000001 BFGS: 58 10:06:59 -1804.512051 0.000001 BFGS: 59 10:06:59 -1804.512000 0.000001 BFGS: 60 10:06:59 -1804.512011 0.000001 BFGS: 61 10:07:00 -1804.512035 0.000002 BFGS: 62 10:07:06 -1804.511981 0.000001 BFGS: 63 10:07:11 -1804.512047 0.000006 BFGS: 64 10:07:13 -1804.512029 0.000001 BFGS: 65 10:07:14 -1804.512032 0.000000 BFGS: 66 10:07:19 -1804.512027 0.000001 BFGS: 67 10:07:21 -1804.512072 0.000003 BFGS: 68 10:07:34 -1804.512034 0.000001 BFGS: 69 10:07:46 -1804.511993 0.000000 BFGS: 70 10:08:00 -1804.511766 0.000025 BFGS: 71 10:08:09 -1804.512015 0.000049 BFGS: 72 10:08:20 -1804.512052 0.000001 BFGS: 73 10:08:23 -1804.512066 0.000001 BFGS: 74 10:08:29 -1804.512067 0.000000 BFGS: 75 10:08:45 -1804.512059 0.000000 BFGS: 76 10:08:58 -1804.512061 0.000001 BFGS: 77 10:09:11 -1804.512045 0.000000 BFGS: 78 10:09:23 -1804.511994 0.000001 BFGS: 79 10:09:33 -1804.512028 0.000016 BFGS: 80 10:09:47 -1804.512015 0.000000 BFGS: 81 10:09:52 -1804.512012 0.000001 BFGS: 82 10:10:01 -1804.512012 0.000001 BFGS: 83 10:10:11 -1804.512024 0.000001 BFGS: 84 10:10:25 -1804.511988 0.000001 BFGS: 85 10:10:38 -1804.511805 0.000025 BFGS: 86 10:10:45 -1804.511842 0.000024 BFGS: 87 10:10:57 -1804.512013 0.000001 BFGS: 88 10:11:01 -1804.511976 0.000001 BFGS: 89 10:11:08 -1804.512008 0.000001 BFGS: 90 10:11:14 -1804.511996 0.000001 BFGS: 91 10:11:29 -1804.511803 0.000025 BFGS: 92 10:11:38 -1804.512001 0.000000 BFGS: 93 10:11:52 -1804.512006 0.000000 BFGS: 94 10:11:58 -1804.511991 0.000001 BFGS: 95 10:12:05 -1804.511821 0.000025 BFGS: 96 10:12:19 -1804.511813 0.000025 BFGS: 97 10:12:34 -1804.511804 0.000025 BFGS: 98 10:12:48 -1804.511806 0.000025 BFGS: 99 10:12:59 -1804.512014 0.000000 BFGS: 100 10:13:12 -1804.511805 0.000025 BFGS: 101 10:13:19 -1804.512014 0.000000 BFGS: 102 10:13:26 -1804.512006 0.000000 BFGS: 103 10:13:31 -1804.511994 0.000001 BFGS: 104 10:13:33 -1804.512010 0.000000 BFGS: 105 10:13:46 -1804.511802 0.000025 BFGS: 106 10:13:59 -1804.511998 0.000000 BFGS: 107 10:14:15 -1804.512005 0.000000 BFGS: 108 10:14:18 -1804.512002 0.000000 BFGS: 109 10:14:18 -1804.512001 0.000000 BFGS: 110 10:14:27 -1804.511998 0.000000 BFGS: 111 10:14:40 -1804.511998 0.000000 BFGS: 112 10:14:44 -1804.512010 0.000000 BFGS: 113 10:14:52 -1804.511991 0.000000 BFGS: 114 10:15:05 -1804.511999 0.000001 BFGS: 115 10:15:14 -1804.511999 0.000000 BFGS: 116 10:15:36 -1804.511801 0.000025 BFGS: 117 10:15:50 -1804.511998 0.000000 BFGS: 118 10:16:06 -1804.512002 0.000000 BFGS: 119 10:16:16 -1804.511999 0.000000 BFGS: 120 10:16:21 -1804.511998 0.000000 BFGS: 121 10:16:31 -1804.511999 0.000000 BFGS: 122 10:16:39 -1804.512010 0.000000 BFGS: 123 10:16:41 -1804.511991 0.000000 BFGS: 124 10:16:42 -1804.512010 0.000000 BFGS: 125 10:16:47 -1804.511991 0.000000 BFGS: 126 10:16:59 -1804.511801 0.000025 BFGS: 127 10:17:07 -1804.512001 0.000000 BFGS: 128 10:17:09 -1804.511801 0.000025 BFGS: 129 10:17:14 -1804.512002 0.000000 BFGS: 130 10:17:24 -1804.511999 0.000000 BFGS: 131 10:17:38 -1804.512010 0.000000 BFGS: 132 10:17:46 -1804.511987 0.000000 BFGS: 133 10:17:57 -1804.512010 0.000000 BFGS: 134 10:18:04 -1804.511991 0.000000 BFGS: 135 10:18:10 -1804.512010 0.000000 BFGS: 136 10:18:17 -1804.511991 0.000000 BFGS: 137 10:18:27 -1804.512010 0.000000 BFGS: 138 10:18:35 -1804.511991 0.000000 BFGS: 139 10:18:44 -1804.512010 0.000000 BFGS: 140 10:18:58 -1804.511991 0.000000 BFGS: 141 10:19:08 -1804.511999 0.000001 BFGS: 142 10:19:19 -1804.512001 0.000000 BFGS: 143 10:19:32 -1804.512002 0.000000 BFGS: 144 10:19:47 -1804.511991 0.000000 BFGS: 145 10:19:50 -1804.512012 0.000000 BFGS: 146 10:19:53 -1804.511999 0.000000 BFGS: 147 10:19:54 -1804.512002 0.000000 BFGS: 148 10:19:55 -1804.511999 0.000000 BFGS: 149 10:19:55 -1804.511991 0.000001 BFGS: 150 10:19:56 -1804.512001 0.000000 BFGS: 151 10:20:01 -1804.511999 0.000000 BFGS: 152 10:20:19 -1804.512010 0.000000 BFGS: 153 10:20:24 -1804.511991 0.000000 BFGS: 154 10:20:36 -1804.512010 0.000000 BFGS: 155 10:20:44 -1804.511991 0.000000 BFGS: 156 10:20:49 -1804.512010 0.000000 BFGS: 157 10:20:58 -1804.511991 0.000000 BFGS: 158 10:20:59 -1804.512010 0.000000 BFGS: 159 10:21:03 -1804.511794 0.000025 BFGS: 160 10:21:12 -1804.512006 0.000000 BFGS: 161 10:21:14 -1804.512002 0.000000 BFGS: 162 10:21:28 -1804.511802 0.000025 BFGS: 163 10:21:38 -1804.511801 0.000025 BFGS: 164 10:21:52 -1804.512010 0.000000 BFGS: 165 10:21:59 -1804.511991 0.000000 BFGS: 166 10:22:05 -1804.512010 0.000000 BFGS: 167 10:22:16 -1804.511991 0.000000 BFGS: 168 10:22:26 -1804.512010 0.000000 BFGS: 169 10:22:28 -1804.511991 0.000000 BFGS: 170 10:22:46 -1804.512010 0.000000 BFGS: 171 10:22:48 -1804.511794 0.000025 BFGS: 172 10:22:51 -1804.512006 0.000000 BFGS: 173 10:23:04 -1804.512002 0.000000 BFGS: 174 10:23:13 -1804.511802 0.000025 BFGS: 175 10:23:21 -1804.511801 0.000025 BFGS: 176 10:23:25 -1804.512010 0.000000 BFGS: 177 10:23:40 -1804.511991 0.000000 BFGS: 178 10:23:59 -1804.512010 0.000000 BFGS: 179 10:24:08 -1804.511794 0.000025 BFGS: 180 10:24:23 -1804.512006 0.000000 BFGS: 181 10:24:32 -1804.512002 0.000000 BFGS: 182 10:24:43 -1804.511993 0.000000 BFGS: 183 10:24:54 -1804.512010 0.000000 BFGS: 184 10:25:05 -1804.511991 0.000000 BFGS: 185 10:25:13 -1804.511813 0.000025 BFGS: 186 10:25:20 -1804.511998 0.000000 BFGS: 187 10:25:25 -1804.511999 0.000000 BFGS: 188 10:25:29 -1804.511813 0.000025 BFGS: 189 10:25:34 -1804.511987 0.000000 BFGS: 190 10:25:35 -1804.511812 0.000025 BFGS: 191 10:25:45 -1804.511998 0.000000 BFGS: 192 10:25:56 -1804.511991 0.000000 BFGS: 193 10:25:59 -1804.511813 0.000025 BFGS: 194 10:26:08 -1804.511998 0.000000 BFGS: 195 10:26:25 -1804.511801 0.000025 BFGS: 196 10:26:46 -1804.512002 0.000000 BFGS: 197 10:26:53 -1804.512010 0.000000 BFGS: 198 10:26:59 -1804.511991 0.000000 BFGS: 199 10:27:03 -1804.512010 0.000000 BFGS: 200 10:27:15 -1804.511794 0.000025 BFGS: 201 10:27:18 -1804.512006 0.000000 BFGS: 202 10:27:30 -1804.511793 0.000025 BFGS: 203 10:27:41 -1804.512010 0.000000 BFGS: 204 10:27:46 -1804.511805 0.000025 BFGS: 205 10:28:01 -1804.512001 0.000000 BFGS: 206 10:28:12 -1804.511999 0.000000 BFGS: 207 10:28:13 -1804.512010 0.000000 BFGS: 208 10:28:14 -1804.511991 0.000000 BFGS: 209 10:28:23 -1804.512010 0.000000 BFGS: 210 10:28:31 -1804.511991 0.000000 BFGS: 211 10:28:35 -1804.512010 0.000000 BFGS: 212 10:28:40 -1804.511991 0.000000 BFGS: 213 10:28:54 -1804.512010 0.000000 BFGS: 214 10:28:56 -1804.511991 0.000000 BFGS: 215 10:29:01 -1804.511999 0.000001 BFGS: 216 10:29:09 -1804.511993 0.000000 BFGS: 217 10:29:09 -1804.512010 0.000000 BFGS: 218 10:29:14 -1804.511991 0.000000 BFGS: 219 10:29:20 -1804.512010 0.000000 BFGS: 220 10:29:24 -1804.511794 0.000025 BFGS: 221 10:29:43 -1804.512010 0.000000 BFGS: 222 10:29:53 -1804.512002 0.000000 BFGS: 223 10:30:02 -1804.512001 0.000000 BFGS: 224 10:30:09 -1804.512004 0.000000 BFGS: 225 10:30:17 -1804.511999 0.000000 BFGS: 226 10:30:33 -1804.512010 0.000000 BFGS: 227 10:30:45 -1804.511991 0.000000 BFGS: 228 10:30:53 -1804.511813 0.000025 BFGS: 229 10:31:06 -1804.511790 0.000025 BFGS: 230 10:31:24 -1804.511813 0.000025 BFGS: 231 10:31:30 -1804.511999 0.000000 BFGS: 232 10:31:36 -1804.512004 0.000000 BFGS: 233 10:31:58 -1804.511802 0.000025 BFGS: 234 10:32:14 -1804.511998 0.000000 BFGS: 235 10:32:23 -1804.512010 0.000000 BFGS: 236 10:32:37 -1804.511991 0.000000 BFGS: 237 10:32:46 -1804.512010 0.000000 BFGS: 238 10:32:58 -1804.511991 0.000000 BFGS: 239 10:33:08 -1804.511813 0.000025 BFGS: 240 10:33:18 -1804.511998 0.000000 BFGS: 241 10:33:24 -1804.511999 0.000000 BFGS: 242 10:33:35 -1804.512002 0.000000 BFGS: 243 10:33:38 -1804.511999 0.000000 BFGS: 244 10:33:44 -1804.512002 0.000000 BFGS: 245 10:33:55 -1804.511999 0.000000 BFGS: 246 10:34:02 -1804.512010 0.000000 BFGS: 247 10:34:09 -1804.511991 0.000000 BFGS: 248 10:34:11 -1804.511813 0.000025 BFGS: 249 10:34:21 -1804.511998 0.000000 BFGS: 250 10:34:23 -1804.511991 0.000000 BFGS: 251 10:34:24 -1804.512010 0.000000 BFGS: 252 10:34:27 -1804.511991 0.000000 BFGS: 253 10:34:36 -1804.512010 0.000000 BFGS: 254 10:34:44 -1804.511991 0.000000 BFGS: 255 10:34:54 -1804.512010 0.000000 BFGS: 256 10:35:10 -1804.511991 0.000000 BFGS: 257 10:35:15 -1804.511999 0.000001 BFGS: 258 10:35:21 -1804.511993 0.000000 BFGS: 259 10:35:35 -1804.512010 0.000000 BFGS: 260 10:35:49 -1804.511999 0.000000 BFGS: 261 10:35:56 -1804.512002 0.000000 BFGS: 262 10:36:05 -1804.511999 0.000000 BFGS: 263 10:36:19 -1804.512002 0.000000 BFGS: 264 10:36:29 -1804.511999 0.000000 BFGS: 265 10:36:39 -1804.512010 0.000000 BFGS: 266 10:36:48 -1804.511991 0.000000 BFGS: 267 10:37:00 -1804.512010 0.000000 BFGS: 268 10:37:15 -1804.511991 0.000000 BFGS: 269 10:37:35 -1804.511999 0.000001 BFGS: 270 10:37:44 -1804.511993 0.000000 BFGS: 271 10:37:50 -1804.512010 0.000000 BFGS: 272 10:37:51 -1804.511794 0.000025 BFGS: 273 10:37:55 -1804.512006 0.000000 BFGS: 274 10:38:02 -1804.511991 0.000000 BFGS: 275 10:38:23 -1804.512010 0.000000 BFGS: 276 10:38:30 -1804.511991 0.000000 BFGS: 277 10:38:35 -1804.512010 0.000000 BFGS: 278 10:38:36 -1804.511991 0.000000 BFGS: 279 10:38:38 -1804.511813 0.000025 BFGS: 280 10:38:49 -1804.511805 0.000025 BFGS: 281 10:38:52 -1804.511999 0.000000 BFGS: 282 10:38:54 -1804.512001 0.000000 BFGS: 283 10:39:04 -1804.512012 0.000000 BFGS: 284 10:39:11 -1804.511991 0.000000 BFGS: 285 10:39:19 -1804.512010 0.000000 BFGS: 286 10:39:34 -1804.511991 0.000000 BFGS: 287 10:39:47 -1804.512010 0.000000 BFGS: 288 10:39:52 -1804.511991 0.000000 BFGS: 289 10:40:00 -1804.512010 0.000000 BFGS: 290 10:40:10 -1804.511991 0.000000 BFGS: 291 10:40:24 -1804.512010 0.000000 BFGS: 292 10:40:40 -1804.511991 0.000000 BFGS: 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-1804.512012 0.000000 BFGS: 318 10:43:32 -1804.511982 0.000001 BFGS: 319 10:43:39 -1804.512012 0.000000 BFGS: 320 10:43:48 -1804.512012 0.000000 BFGS: 321 10:44:02 -1804.511992 0.000000 BFGS: 322 10:44:13 -1804.512010 0.000000 BFGS: 323 10:44:22 -1804.511991 0.000000 BFGS: 324 10:44:30 -1804.511813 0.000025 BFGS: 325 10:44:45 -1804.511999 0.000000 BFGS: 326 10:44:49 -1804.511999 0.000000 BFGS: 327 10:45:01 -1804.512010 0.000000 BFGS: 328 10:45:10 -1804.511991 0.000000 BFGS: 329 10:45:24 -1804.512010 0.000000 BFGS: 330 10:45:35 -1804.511991 0.000000 BFGS: 331 10:45:41 -1804.511999 0.000001 BFGS: 332 10:45:49 -1804.511993 0.000000 BFGS: 333 10:45:58 -1804.512010 0.000000 BFGS: 334 10:46:03 -1804.511991 0.000000 BFGS: 335 10:46:19 -1804.512010 0.000000 BFGS: 336 10:46:38 -1804.511991 0.000000 BFGS: 337 10:46:53 -1804.512010 0.000000 BFGS: 338 10:47:01 -1804.511991 0.000000 BFGS: 339 10:47:12 -1804.511813 0.000025 BFGS: 340 10:47:21 -1804.512003 0.000000 BFGS: 341 10:47:26 -1804.511999 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0.000024 BFGS: 9929 11:34:41 -1804.511999 0.000001 BFGS: 9930 11:34:41 -1804.512003 0.000001 BFGS: 9931 11:34:42 -1804.512005 0.000001 BFGS: 9932 11:34:42 -1804.511993 0.000000 BFGS: 9933 11:34:42 -1804.512003 0.000001 BFGS: 9934 11:34:43 -1804.511998 0.000001 BFGS: 9935 11:34:44 -1804.511996 0.000001 BFGS: 9936 11:34:44 -1804.511804 0.000024 BFGS: 9937 11:34:45 -1804.512005 0.000001 BFGS: 9938 11:34:45 -1804.511993 0.000000 BFGS: 9939 11:34:45 -1804.512003 0.000001 BFGS: 9940 11:34:45 -1804.511998 0.000001 BFGS: 9941 11:34:45 -1804.511998 0.000001 BFGS: 9942 11:34:45 -1804.511798 0.000024 BFGS: 9943 11:34:45 -1804.512001 0.000001 BFGS: 9944 11:34:45 -1804.512006 0.000001 BFGS: 9945 11:34:46 -1804.511993 0.000000 BFGS: 9946 11:34:46 -1804.512004 0.000001 BFGS: 9947 11:34:47 -1804.511998 0.000001 BFGS: 9948 11:34:47 -1804.511998 0.000001 BFGS: 9949 11:34:47 -1804.512004 0.000001 BFGS: 9950 11:34:48 -1804.511993 0.000000 BFGS: 9951 11:34:48 -1804.511807 0.000024 BFGS: 9952 11:34:49 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11:34:57 -1804.511993 0.000000 BFGS: 9977 11:34:57 -1804.512004 0.000001 BFGS: 9978 11:34:58 -1804.511998 0.000001 BFGS: 9979 11:34:58 -1804.511998 0.000001 BFGS: 9980 11:34:58 -1804.511998 0.000001 BFGS: 9981 11:34:58 -1804.512006 0.000001 BFGS: 9982 11:34:58 -1804.511994 0.000000 BFGS: 9983 11:34:58 -1804.512004 0.000001 BFGS: 9984 11:34:58 -1804.511998 0.000001 BFGS: 9985 11:34:58 -1804.511998 0.000001 BFGS: 9986 11:34:59 -1804.511998 0.000001 BFGS: 9987 11:34:59 -1804.512002 0.000001 BFGS: 9988 11:34:59 -1804.511996 0.000001 BFGS: 9989 11:34:59 -1804.512006 0.000001 BFGS: 9990 11:34:59 -1804.511998 0.000001 BFGS: 9991 11:34:59 -1804.511998 0.000001 BFGS: 9992 11:34:59 -1804.511994 0.000000 BFGS: 9993 11:34:59 -1804.512004 0.000001 BFGS: 9994 11:34:59 -1804.511998 0.000001 BFGS: 9995 11:34:59 -1804.511998 0.000001 BFGS: 9996 11:34:59 -1804.512006 0.000001 BFGS: 9997 11:34:59 -1804.511993 0.000000 BFGS: 9998 11:34:59 -1804.512004 0.000001 BFGS: 9999 11:34:59 -1804.511998 0.000001 BFGS: 10000 11:34:59 -1804.511801 0.000024 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.760008038772424e-06 eV/Angstrom Maximum stress component: 1.7800540600952138e-06 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 7.68251063e-32 0.00000000e+00] [9.49336118e-01 3.50692828e-31 7.95516641e-17] [1.99336118e-01 2.50000000e-01 2.50000000e-01] [3.00663882e-01 2.50000000e-01 2.50000000e-01] [5.06638825e-02 5.00000000e-01 5.00000000e-01] [9.49336118e-01 5.00000000e-01 5.00000000e-01] [1.99336118e-01 7.50000000e-01 7.50000000e-01] [3.00663882e-01 7.50000000e-01 7.50000000e-01] [5.50663882e-01 3.63811344e-32 5.00000000e-01] [4.49336118e-01 1.19966308e-31 5.00000000e-01] [6.99336118e-01 2.50000000e-01 7.50000000e-01] [8.00663882e-01 2.50000000e-01 7.50000000e-01] [5.50663882e-01 5.00000000e-01 2.58517997e-32] [4.49336118e-01 5.00000000e-01 7.95516641e-17] [6.99336118e-01 7.50000000e-01 2.50000000e-01] [8.00663882e-01 7.50000000e-01 2.50000000e-01] [6.62497239e-01 1.80119939e-31 7.95516641e-17] [3.37502761e-01 0.00000000e+00 0.00000000e+00] [5.87502761e-01 2.50000000e-01 2.50000000e-01] [9.12497239e-01 2.50000000e-01 2.50000000e-01] [6.62497239e-01 5.00000000e-01 5.00000000e-01] [3.37502761e-01 5.00000000e-01 5.00000000e-01] [5.87502761e-01 7.50000000e-01 7.50000000e-01] [9.12497239e-01 7.50000000e-01 7.50000000e-01] [1.62497239e-01 8.80603588e-32 5.00000000e-01] [8.37502761e-01 2.12475643e-31 5.00000000e-01] [8.75027610e-02 2.50000000e-01 7.50000000e-01] [4.12497239e-01 2.50000000e-01 7.50000000e-01] [1.62497239e-01 5.00000000e-01 7.95516641e-17] [8.37502761e-01 5.00000000e-01 0.00000000e+00] [8.75027610e-02 7.50000000e-01 2.50000000e-01] [4.12497239e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.86693862e-01 0.00000000e+00] [1.00000000e+00 2.13306138e-01 7.95516641e-17] [2.50000000e-01 4.63306138e-01 2.50000000e-01] [2.50000000e-01 3.66938623e-02 2.50000000e-01] [1.00000000e+00 2.86693862e-01 5.00000000e-01] [1.00000000e+00 7.13306138e-01 5.00000000e-01] [2.50000000e-01 9.63306138e-01 7.50000000e-01] [2.50000000e-01 5.36693862e-01 7.50000000e-01] [5.00000000e-01 7.86693862e-01 5.00000000e-01] [5.00000000e-01 2.13306138e-01 5.00000000e-01] [7.50000000e-01 4.63306138e-01 7.50000000e-01] [7.50000000e-01 3.66938623e-02 7.50000000e-01] [5.00000000e-01 2.86693862e-01 0.00000000e+00] [5.00000000e-01 7.13306138e-01 7.95516641e-17] [7.50000000e-01 9.63306138e-01 2.50000000e-01] [7.50000000e-01 5.36693862e-01 2.50000000e-01] [1.83913404e-01 4.01207633e-01 2.15721653e-01] [8.16086596e-01 5.98792367e-01 2.15721653e-01] [8.16086596e-01 4.01207633e-01 7.84278347e-01] [1.83913404e-01 5.98792367e-01 7.84278347e-01] [6.60865964e-02 8.48792367e-01 3.42783472e-02] [4.33913404e-01 6.51207633e-01 3.42783472e-02] [4.33913404e-01 8.48792367e-01 4.65721653e-01] [6.60865964e-02 6.51207633e-01 4.65721653e-01] [1.83913404e-01 9.01207633e-01 7.15721653e-01] [8.16086596e-01 9.87923674e-02 7.15721653e-01] [8.16086596e-01 9.01207633e-01 2.84278347e-01] [1.83913404e-01 9.87923674e-02 2.84278347e-01] [6.60865964e-02 3.48792367e-01 5.34278347e-01] [4.33913404e-01 1.51207633e-01 5.34278347e-01] [4.33913404e-01 3.48792367e-01 9.65721653e-01] [6.60865964e-02 1.51207633e-01 9.65721653e-01] [6.83913404e-01 4.01207633e-01 7.15721653e-01] [3.16086596e-01 5.98792367e-01 7.15721653e-01] [3.16086596e-01 4.01207633e-01 2.84278347e-01] [6.83913404e-01 5.98792367e-01 2.84278347e-01] [5.66086596e-01 8.48792367e-01 5.34278347e-01] [9.33913404e-01 6.51207633e-01 5.34278347e-01] [9.33913404e-01 8.48792367e-01 9.65721653e-01] [5.66086596e-01 6.51207633e-01 9.65721653e-01] [6.83913404e-01 9.01207633e-01 2.15721653e-01] [3.16086596e-01 9.87923674e-02 2.15721653e-01] [3.16086596e-01 9.01207633e-01 7.84278347e-01] [6.83913404e-01 9.87923674e-02 7.84278347e-01] [5.66086596e-01 3.48792367e-01 3.42783472e-02] [9.33913404e-01 1.51207633e-01 3.42783472e-02] [9.33913404e-01 3.48792367e-01 4.65721653e-01] [5.66086596e-01 1.51207633e-01 4.65721653e-01]] cellpar = Cell([23.07297422367859, 10.184170351149449, 5.49635171628255]) forces = [[ 3.05368271e-22 -1.34786372e-22 0.00000000e+00] [ 1.22147308e-21 6.73931862e-23 -3.63718046e-23] [-6.10736542e-22 1.34786372e-22 -3.63718046e-23] [-9.16104814e-22 1.34786372e-22 -7.27436093e-23] [ 3.05368271e-22 -1.34786372e-22 -3.63718046e-23] [-9.16104814e-22 1.34786372e-22 0.00000000e+00] [ 0.00000000e+00 -1.34786372e-22 3.63718046e-23] [ 0.00000000e+00 1.34786372e-22 3.63718046e-23] [ 9.16104814e-22 0.00000000e+00 -7.27436093e-23] [-3.05368271e-22 3.36965931e-22 0.00000000e+00] [ 9.16104814e-22 0.00000000e+00 -7.27436093e-23] [-3.05368271e-22 1.34786372e-22 -3.63718046e-23] [ 3.05368271e-22 -1.34786372e-22 3.63718046e-23] [-9.16104814e-22 2.02179558e-22 3.63718046e-23] [-6.10736542e-22 0.00000000e+00 -7.27436093e-23] [ 0.00000000e+00 2.02179558e-22 0.00000000e+00] [ 3.90711382e-07 0.00000000e+00 0.00000000e+00] [-3.90711382e-07 0.00000000e+00 0.00000000e+00] [-3.90711382e-07 1.35288201e-23 -1.32852826e-24] [ 3.90711382e-07 1.61613022e-24 -1.97606682e-25] [ 3.90711382e-07 0.00000000e+00 0.00000000e+00] [-3.90711382e-07 0.00000000e+00 0.00000000e+00] [-3.90711382e-07 -1.35288362e-23 1.32852826e-24] [ 3.90711382e-07 -1.61613022e-24 1.97606682e-25] [ 3.90711382e-07 0.00000000e+00 0.00000000e+00] [-3.90711382e-07 0.00000000e+00 0.00000000e+00] [-3.90711382e-07 1.61613022e-24 1.97606682e-25] [ 3.90711382e-07 1.35288201e-23 1.32852826e-24] [ 3.90711382e-07 0.00000000e+00 0.00000000e+00] [-3.90711382e-07 0.00000000e+00 0.00000000e+00] [-3.90711382e-07 -1.61614629e-24 -1.97606682e-25] [ 3.90711382e-07 -1.35288041e-23 -1.32852826e-24] [ 4.07871230e-06 0.00000000e+00 0.00000000e+00] [-4.07871230e-06 0.00000000e+00 0.00000000e+00] [-4.07871230e-06 -2.14260544e-23 -3.68478037e-24] [ 4.07871230e-06 -2.16202728e-24 -4.40630816e-24] [ 4.07871230e-06 0.00000000e+00 0.00000000e+00] [-4.07871230e-06 0.00000000e+00 0.00000000e+00] [-4.07871230e-06 2.14260554e-23 3.68477712e-24] [ 4.07871230e-06 2.16203130e-24 4.40630545e-24] [ 4.07871230e-06 0.00000000e+00 0.00000000e+00] [-4.07871230e-06 0.00000000e+00 0.00000000e+00] [-4.07871230e-06 -2.16203230e-24 4.40630599e-24] [ 4.07871230e-06 -2.14260544e-23 3.68477712e-24] [ 4.07871230e-06 0.00000000e+00 0.00000000e+00] [-4.07871230e-06 0.00000000e+00 0.00000000e+00] [-4.07871230e-06 2.16203331e-24 -4.40630599e-24] [ 4.07871230e-06 2.14260546e-23 -3.68477820e-24] [-6.10736542e-22 1.79604892e-06 0.00000000e+00] [-6.10736542e-22 -1.79604892e-06 0.00000000e+00] [ 8.09091267e-22 -1.79604892e-06 -3.33914840e-23] [ 7.03529761e-22 1.79604892e-06 5.69561946e-23] [ 0.00000000e+00 1.79604892e-06 0.00000000e+00] [ 0.00000000e+00 -1.79604892e-06 0.00000000e+00] [ 1.31426630e-21 -1.79604892e-06 -5.69561946e-23] [ 1.41982781e-21 1.79604892e-06 3.33914840e-23] [ 0.00000000e+00 1.79604892e-06 -1.09115414e-22] [ 0.00000000e+00 -1.79604892e-06 -3.63718046e-23] [-1.98354734e-22 -1.79604892e-06 -2.98031634e-24] [-9.27932463e-23 1.79604892e-06 -2.05843900e-23] [-6.10736542e-22 1.79604892e-06 3.63718046e-23] [-6.10736542e-22 -1.79604892e-06 1.09115414e-22] [-7.03529752e-22 -1.79604892e-06 2.05843900e-23] [-8.09091276e-22 1.79604892e-06 2.98031634e-24] [ 5.76000804e-06 5.65852563e-06 8.74252002e-07] [-5.76000804e-06 -5.65852563e-06 8.74252002e-07] [-5.76000804e-06 5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 -5.65852563e-06 -8.74252002e-07] [-5.76000804e-06 -5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 -5.65852563e-06 8.74252002e-07] [-5.76000804e-06 5.65852563e-06 8.74252002e-07] [ 5.76000804e-06 5.65852563e-06 8.74252002e-07] [-5.76000804e-06 -5.65852563e-06 8.74252002e-07] [-5.76000804e-06 5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 -5.65852563e-06 -8.74252002e-07] [-5.76000804e-06 -5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 -5.65852563e-06 8.74252002e-07] [-5.76000804e-06 5.65852563e-06 8.74252002e-07] [ 5.76000804e-06 5.65852563e-06 8.74252002e-07] [-5.76000804e-06 -5.65852563e-06 8.74252002e-07] [-5.76000804e-06 5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 -5.65852563e-06 -8.74252002e-07] [-5.76000804e-06 -5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 -5.65852563e-06 8.74252002e-07] [-5.76000804e-06 5.65852563e-06 8.74252002e-07] [ 5.76000804e-06 5.65852563e-06 8.74252002e-07] [-5.76000804e-06 -5.65852563e-06 8.74252002e-07] [-5.76000804e-06 5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 -5.65852563e-06 -8.74252002e-07] [-5.76000804e-06 -5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 5.65852563e-06 -8.74252002e-07] [ 5.76000804e-06 -5.65852563e-06 8.74252002e-07] [-5.76000804e-06 5.65852563e-06 8.74252002e-07]] stress = [-1.42135128e-06 -7.44343479e-07 -1.78005406e-06 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.796997925986123 =============================================== ==== 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 11:36:50 -1834.740762 2.460567 BFGS: 1 11:36:51 -1836.547369 1.084304 BFGS: 2 11:36:53 -1837.321935 0.852600 BFGS: 3 11:36:53 -1837.738043 0.686454 BFGS: 4 11:36:54 -1837.942611 0.396032 BFGS: 5 11:36:55 -1838.019506 0.327435 BFGS: 6 11:36:56 -1838.054277 0.332426 BFGS: 7 11:36:56 -1838.063046 0.314159 BFGS: 8 11:36:56 -1838.066050 0.302076 BFGS: 9 11:36:56 -1838.071380 0.288986 BFGS: 10 11:36:57 -1838.076632 0.272547 BFGS: 11 11:36:57 -1838.087645 0.264326 BFGS: 12 11:36:58 -1838.094620 0.260735 BFGS: 13 11:36:58 -1838.106329 0.259095 BFGS: 14 11:36:58 -1838.117715 0.258297 BFGS: 15 11:36:58 -1838.129396 0.257631 BFGS: 16 11:36:59 -1838.135300 0.257031 BFGS: 17 11:36:59 -1838.146338 0.255730 BFGS: 18 11:36:59 -1838.157650 0.253999 BFGS: 19 11:36:59 -1838.168547 0.251833 BFGS: 20 11:37:00 -1838.179652 0.249256 BFGS: 21 11:37:00 -1838.190630 0.246294 BFGS: 22 11:37:00 -1838.201374 0.242987 BFGS: 23 11:37:01 -1838.212116 0.239356 BFGS: 24 11:37:01 -1838.223024 0.235431 BFGS: 25 11:37:01 -1838.233669 0.231233 BFGS: 26 11:37:01 -1838.244471 0.226782 BFGS: 27 11:37:01 -1838.255029 0.222100 BFGS: 28 11:37:01 -1838.265192 0.217199 BFGS: 29 11:37:01 -1838.275700 0.212090 BFGS: 30 11:37:01 -1838.286337 0.206735 BFGS: 31 11:37:01 -1838.291993 0.201424 BFGS: 32 11:37:01 -1838.302323 0.195774 BFGS: 33 11:37:01 -1838.312301 0.189955 BFGS: 34 11:37:01 -1838.322093 0.183977 BFGS: 35 11:37:01 -1838.331883 0.177858 BFGS: 36 11:37:01 -1838.341312 0.171598 BFGS: 37 11:37:01 -1838.350617 0.165199 BFGS: 38 11:37:01 -1838.359703 0.158669 BFGS: 39 11:37:02 -1838.368698 0.152018 BFGS: 40 11:37:02 -1838.377357 0.145244 BFGS: 41 11:37:02 -1838.385784 0.138353 BFGS: 42 11:37:02 -1838.393755 0.131352 BFGS: 43 11:37:02 -1838.406127 0.124216 BFGS: 44 11:37:02 -1838.413533 0.117033 BFGS: 45 11:37:02 -1838.420528 0.109721 BFGS: 46 11:37:02 -1838.427432 0.102301 BFGS: 47 11:37:02 -1838.428626 0.095002 BFGS: 48 11:37:02 -1838.434850 0.087374 BFGS: 49 11:37:02 -1838.436140 0.079920 BFGS: 50 11:37:02 -1838.441383 0.072106 BFGS: 51 11:37:02 -1838.446445 0.066214 BFGS: 52 11:37:02 -1838.451093 0.060402 BFGS: 53 11:37:02 -1838.455121 0.054440 BFGS: 54 11:37:02 -1838.458631 0.048303 BFGS: 55 11:37:02 -1838.462156 0.042005 BFGS: 56 11:37:03 -1838.464948 0.041490 BFGS: 57 11:37:03 -1838.467234 0.045409 BFGS: 58 11:37:03 -1838.468945 0.049513 BFGS: 59 11:37:03 -1838.470433 0.053847 BFGS: 60 11:37:03 -1838.471449 0.058514 BFGS: 61 11:37:03 -1838.471637 0.063053 BFGS: 62 11:37:03 -1838.471843 0.064215 BFGS: 63 11:37:03 -1838.472627 0.071613 BFGS: 64 11:37:03 -1838.473151 0.077823 BFGS: 65 11:37:03 -1838.474624 0.082075 BFGS: 66 11:37:03 -1838.475494 0.083357 BFGS: 67 11:37:03 -1838.476748 0.083111 BFGS: 68 11:37:03 -1838.478219 0.081888 BFGS: 69 11:37:03 -1838.480161 0.079872 BFGS: 70 11:37:03 -1838.487337 0.077619 BFGS: 71 11:37:03 -1838.492520 0.075496 BFGS: 72 11:37:03 -1838.495049 0.073393 BFGS: 73 11:37:03 -1838.503184 0.071598 BFGS: 74 11:37:03 -1838.505930 0.069610 BFGS: 75 11:37:03 -1838.508728 0.067639 BFGS: 76 11:37:03 -1838.511373 0.065695 BFGS: 77 11:37:04 -1838.518459 0.063932 BFGS: 78 11:37:04 -1838.521060 0.062119 BFGS: 79 11:37:04 -1838.523681 0.060275 BFGS: 80 11:37:04 -1838.526346 0.058438 BFGS: 81 11:37:04 -1838.528977 0.056610 BFGS: 82 11:37:04 -1838.531526 0.054797 BFGS: 83 11:37:04 -1838.534112 0.053313 BFGS: 84 11:37:04 -1838.536600 0.052130 BFGS: 85 11:37:04 -1838.539183 0.050901 BFGS: 86 11:37:04 -1838.541588 0.049632 BFGS: 87 11:37:04 -1838.543925 0.048326 BFGS: 88 11:37:04 -1838.546139 0.046984 BFGS: 89 11:37:04 -1838.548554 0.045615 BFGS: 90 11:37:04 -1838.556159 0.044218 BFGS: 91 11:37:04 -1838.558169 0.042975 BFGS: 92 11:37:04 -1838.565828 0.041619 BFGS: 93 11:37:04 -1838.567843 0.040313 BFGS: 94 11:37:04 -1838.569718 0.038922 BFGS: 95 11:37:04 -1838.571600 0.037486 BFGS: 96 11:37:04 -1838.573407 0.036021 BFGS: 97 11:37:05 -1838.585147 0.035662 BFGS: 98 11:37:05 -1838.586833 0.035967 BFGS: 99 11:37:05 -1838.588390 0.036274 BFGS: 100 11:37:06 -1838.589878 0.036568 BFGS: 101 11:37:06 -1838.591360 0.036850 BFGS: 102 11:37:06 -1838.592781 0.037121 BFGS: 103 11:37:06 -1838.594156 0.037381 BFGS: 104 11:37:07 -1838.595493 0.037628 BFGS: 105 11:37:07 -1838.596829 0.037860 BFGS: 106 11:37:07 -1838.598009 0.038081 BFGS: 107 11:37:07 -1838.598998 0.038289 BFGS: 108 11:37:07 -1838.599858 0.038484 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-1838.614378 0.000000 BFGS: 9963 12:06:00 -1838.614378 0.000000 BFGS: 9964 12:06:00 -1838.614377 0.000000 BFGS: 9965 12:06:00 -1838.614376 0.000000 BFGS: 9966 12:06:01 -1838.614377 0.000000 BFGS: 9967 12:06:01 -1838.614377 0.000000 BFGS: 9968 12:06:01 -1838.614368 0.000000 BFGS: 9969 12:06:01 -1838.614386 0.000000 BFGS: 9970 12:06:01 -1838.614386 0.000001 BFGS: 9971 12:06:01 -1838.614369 0.000000 BFGS: 9972 12:06:01 -1838.614386 0.000000 BFGS: 9973 12:06:01 -1838.614376 0.000000 BFGS: 9974 12:06:01 -1838.614369 0.000000 BFGS: 9975 12:06:01 -1838.614377 0.000000 BFGS: 9976 12:06:01 -1838.614386 0.000000 BFGS: 9977 12:06:01 -1838.614378 0.000000 BFGS: 9978 12:06:01 -1838.614386 0.000000 BFGS: 9979 12:06:01 -1838.614376 0.000000 BFGS: 9980 12:06:01 -1838.614369 0.000000 BFGS: 9981 12:06:01 -1838.614377 0.000000 BFGS: 9982 12:06:01 -1838.614377 0.000000 BFGS: 9983 12:06:01 -1838.614369 0.000000 BFGS: 9984 12:06:01 -1838.614386 0.000000 BFGS: 9985 12:06:01 -1838.614386 0.000001 BFGS: 9986 12:06:01 -1838.614377 0.000000 BFGS: 9987 12:06:01 -1838.614376 0.000000 BFGS: 9988 12:06:01 -1838.614377 0.000000 BFGS: 9989 12:06:01 -1838.614369 0.000000 BFGS: 9990 12:06:01 -1838.614377 0.000000 BFGS: 9991 12:06:01 -1838.614386 0.000000 BFGS: 9992 12:06:01 -1838.614378 0.000000 BFGS: 9993 12:06:02 -1838.614386 0.000000 BFGS: 9994 12:06:02 -1838.614376 0.000000 BFGS: 9995 12:06:02 -1838.614369 0.000000 BFGS: 9996 12:06:02 -1838.614377 0.000000 BFGS: 9997 12:06:02 -1838.614377 0.000000 BFGS: 9998 12:06:02 -1838.614386 0.000000 BFGS: 9999 12:06:02 -1838.614378 0.000000 BFGS: 10000 12:06:02 -1838.614378 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1357717631666064e-07 eV/Angstrom Maximum stress component: 4.724535095931297e-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 5.87071693e-33 0.00000000e+00] [2.00136104e-01 1.01011660e-31 1.01953476e-31] [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 1.13337617e-31 5.00000000e-01] [7.00136104e-01 9.83153275e-32 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 1.81726024e-31] [9.50136104e-01 7.50000000e-01 2.50000000e-01] [5.49863896e-01 7.50000000e-01 2.50000000e-01] [3.33115989e-01 1.11672690e-31 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 9.93467360e-32 5.00000000e-01] [1.66884011e-01 1.68680222e-31 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 5.77702250e-32] [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 6.51159711e-32] [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 1.85063016e-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([21.100186008841, 14.6541101339604, 4.902548301745423]) forces = [[ 4.36341620e-24 3.03039895e-24 6.08293936e-24] [ 0.00000000e+00 -1.21215958e-23 -3.04146968e-24] [ 0.00000000e+00 6.06079790e-24 3.04146968e-24] [ 4.36341620e-24 -3.03039895e-24 -8.11058581e-24] [ 1.09085405e-24 -6.06079790e-24 0.00000000e+00] [ 2.18170810e-24 1.21215958e-23 7.09676259e-24] [ 1.09085405e-24 -6.06079790e-24 -4.05529291e-24] [ 1.09085405e-24 -1.81823937e-23 -2.02764645e-24] [ 0.00000000e+00 0.00000000e+00 -7.09676259e-24] [ 0.00000000e+00 1.21215958e-23 -1.01382323e-24] [ 0.00000000e+00 -1.21215958e-23 1.01382323e-24] [ 5.45427025e-24 1.21215958e-23 8.11058581e-24] [ 5.45427025e-24 -9.09119685e-24 0.00000000e+00] [ 5.45427025e-24 -3.03039895e-24 -4.05529291e-24] [ 4.36341620e-24 2.12127926e-23 -1.01382323e-24] [ 4.36341620e-24 -9.09119685e-24 1.01382323e-24] [ 3.48785925e-08 0.00000000e+00 -6.18788591e-29] [-3.48785925e-08 6.01122838e-28 -6.18788591e-29] [-3.48785925e-08 -2.31201092e-29 0.00000000e+00] [ 3.48785925e-08 1.15600546e-29 1.50829719e-28] [ 3.48785925e-08 1.38720655e-28 0.00000000e+00] [-3.48785925e-08 -9.24804367e-29 -1.23757718e-28] [-3.48785925e-08 0.00000000e+00 6.18788591e-29] [ 3.48785925e-08 -5.08642402e-28 0.00000000e+00] [ 3.48785925e-08 2.31201092e-28 1.54697148e-28] [-3.48785925e-08 -4.62402183e-29 -3.09394295e-29] [-3.48785925e-08 1.27160600e-28 8.89508599e-29] [ 3.48785925e-08 -4.85522293e-28 -3.09394295e-29] [ 3.48785925e-08 -1.84960873e-28 -1.23757718e-28] [-3.48785925e-08 1.84960873e-28 6.18788591e-29] [-3.48785925e-08 1.38720655e-28 -1.54697148e-28] [ 3.48785925e-08 4.62402183e-29 -2.16576007e-28] [-3.13089519e-08 -9.24804367e-29 -3.09394295e-29] [ 3.13089519e-08 -9.24804367e-29 -3.09394295e-29] [ 3.13089519e-08 3.23681528e-28 9.28182886e-29] [-3.13089519e-08 -1.04040491e-28 5.60777160e-29] [-3.13089519e-08 -2.31201092e-28 -6.18788591e-29] [ 3.13089519e-08 9.24804367e-29 -6.18788591e-29] [ 3.13089519e-08 -2.77441310e-28 -9.28182886e-29] [-3.13089519e-08 9.24804367e-29 1.54697148e-28] [-3.13089519e-08 -1.61840764e-28 -1.54697148e-29] [ 3.13089519e-08 2.31201092e-28 0.00000000e+00] [ 3.13089519e-08 1.15600546e-28 -2.70720008e-29] [-3.13089519e-08 2.31201092e-28 1.85636577e-28] [-3.13089519e-08 -4.62402183e-29 -1.23757718e-28] [ 3.13089519e-08 4.62402183e-29 -3.09394295e-28] [ 3.13089519e-08 1.61840764e-28 1.54697148e-29] [-3.13089519e-08 -2.31201092e-28 0.00000000e+00] [-9.98706710e-29 6.61823779e-08 0.00000000e+00] [ 3.32902237e-29 -6.61823779e-08 7.73485738e-30] [ 0.00000000e+00 -6.61823779e-08 2.70720008e-29] [ 6.65804473e-29 6.61823779e-08 3.86742869e-29] [-3.32902237e-29 6.61823779e-08 7.73485738e-30] [ 9.98706710e-29 -6.61823779e-08 2.32045721e-29] [-6.65804473e-29 -6.61823779e-08 2.32045721e-29] [ 0.00000000e+00 6.61823779e-08 3.09394295e-29] [ 1.66451118e-29 6.61823779e-08 -1.93371435e-29] [ 8.32255592e-29 -6.61823779e-08 -2.45340008e-29] [-8.32255592e-29 -6.61823779e-08 1.93371435e-29] [-2.49676678e-29 6.61823779e-08 -1.16022861e-29] [ 8.47860384e-29 6.61823779e-08 -1.93371435e-29] [ 2.49676678e-29 -6.61823779e-08 1.16022861e-29] [-1.66451118e-29 -6.61823779e-08 1.93371435e-29] [-8.32255592e-29 6.61823779e-08 -6.28457162e-30] [ 1.13577176e-07 3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 -3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 -3.00370704e-08 9.47909588e-08] [-1.13577176e-07 -3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 -3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 3.00370704e-08 -9.47909588e-08] [ 1.13577176e-07 3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 -3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 -3.00370704e-08 9.47909588e-08] [-1.13577176e-07 -3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 -3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 3.00370704e-08 -9.47909588e-08] [ 1.13577176e-07 3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 -3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 -3.00370704e-08 9.47909588e-08] [-1.13577176e-07 -3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 -3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 3.00370704e-08 -9.47909588e-08] [ 1.13577176e-07 3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 -3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 -3.00370704e-08 9.47909588e-08] [-1.13577176e-07 -3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 3.00370704e-08 9.47909588e-08] [ 1.13577176e-07 -3.00370704e-08 -9.47909588e-08] [-1.13577176e-07 3.00370704e-08 -9.47909588e-08]] stress = [ 4.72453510e-09 -3.28282779e-10 5.76630622e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.15223309929328 =============================================== 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