element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 16:48:00 -1850.415858 2.0846 BFGS: 1 16:48:01 -1852.391234 1.3235 BFGS: 2 16:48:02 -1853.749463 0.7112 BFGS: 3 16:48:02 -1853.992954 0.5103 BFGS: 4 16:48:02 -1854.082752 0.3275 BFGS: 5 16:48:02 -1854.147068 0.2519 BFGS: 6 16:48:02 -1854.185993 0.1960 BFGS: 7 16:48:03 -1854.206123 0.1247 BFGS: 8 16:48:03 -1854.217274 0.1205 BFGS: 9 16:48:03 -1854.225213 0.0817 BFGS: 10 16:48:03 -1854.229719 0.0661 BFGS: 11 16:48:03 -1854.232555 0.0650 BFGS: 12 16:48:03 -1854.235161 0.0473 BFGS: 13 16:48:04 -1854.236546 0.0420 BFGS: 14 16:48:04 -1854.237021 0.0395 BFGS: 15 16:48:04 -1854.237203 0.0373 BFGS: 16 16:48:04 -1854.237331 0.0363 BFGS: 17 16:48:04 -1854.237650 0.0354 BFGS: 18 16:48:05 -1854.238558 0.0532 BFGS: 19 16:48:05 -1854.240074 0.0719 BFGS: 20 16:48:05 -1854.241703 0.0644 BFGS: 21 16:48:05 -1854.242796 0.0300 BFGS: 22 16:48:05 -1854.242920 0.0054 BFGS: 23 16:48:06 -1854.242927 0.0024 BFGS: 24 16:48:06 -1854.242920 0.0024 BFGS: 25 16:48:06 -1854.242929 0.0023 BFGS: 26 16:48:06 -1854.242914 0.0020 BFGS: 27 16:48:06 -1854.242945 0.0019 BFGS: 28 16:48:07 -1854.242928 0.0019 BFGS: 29 16:48:07 -1854.242952 0.0017 BFGS: 30 16:48:07 -1854.242930 0.0014 BFGS: 31 16:48:08 -1854.242912 0.0015 BFGS: 32 16:48:08 -1854.242929 0.0021 BFGS: 33 16:48:08 -1854.242877 0.0022 BFGS: 34 16:48:08 -1854.242867 0.0014 BFGS: 35 16:48:09 -1854.242898 0.0004 BFGS: 36 16:48:09 -1854.242864 0.0001 BFGS: 37 16:48:09 -1854.242894 0.0000 BFGS: 38 16:48:10 -1854.242874 0.0000 BFGS: 39 16:48:10 -1854.242932 0.0000 BFGS: 40 16:48:10 -1854.242931 0.0000 BFGS: 41 16:48:10 -1854.242923 0.0000 BFGS: 42 16:48:10 -1854.242928 0.0000 BFGS: 43 16:48:11 -1854.242933 0.0000 BFGS: 44 16:48:11 -1854.242930 0.0000 BFGS: 45 16:48:11 -1854.242931 0.0000 BFGS: 46 16:48:11 -1854.242927 0.0000 BFGS: 47 16:48:11 -1854.242934 0.0000 BFGS: 48 16:48:12 -1854.242926 0.0000 BFGS: 49 16:48:12 -1854.242928 0.0000 BFGS: 50 16:48:12 -1854.242931 0.0000 BFGS: 51 16:48:12 -1854.242928 0.0000 BFGS: 52 16:48:12 -1854.242929 0.0000 BFGS: 53 16:48:13 -1854.242930 0.0000 BFGS: 54 16:48:13 -1854.242926 0.0000 BFGS: 55 16:48:13 -1854.242931 0.0000 BFGS: 56 16:48:14 -1854.242930 0.0000 BFGS: 57 16:48:14 -1854.242928 0.0000 BFGS: 58 16:48:15 -1854.242931 0.0000 BFGS: 59 16:48:15 -1854.242927 0.0000 BFGS: 60 16:48:15 -1854.242926 0.0000 BFGS: 61 16:48:15 -1854.242931 0.0000 BFGS: 62 16:48:16 -1854.242928 0.0000 BFGS: 63 16:48:16 -1854.242928 0.0000 BFGS: 64 16:48:16 -1854.242929 0.0000 BFGS: 65 16:48:17 -1854.242931 0.0000 BFGS: 66 16:48:17 -1854.242928 0.0000 BFGS: 67 16:48:17 -1854.242928 0.0000 BFGS: 68 16:48:17 -1854.242926 0.0000 BFGS: 69 16:48:18 -1854.242931 0.0000 BFGS: 70 16:48:18 -1854.242929 0.0000 BFGS: 71 16:48:18 -1854.242928 0.0000 BFGS: 72 16:48:19 -1854.242929 0.0000 BFGS: 73 16:48:19 -1854.242928 0.0000 BFGS: 74 16:48:19 -1854.242931 0.0000 BFGS: 75 16:48:19 -1854.242929 0.0000 BFGS: 76 16:48:20 -1854.242928 0.0000 BFGS: 77 16:48:20 -1854.242926 0.0000 BFGS: 78 16:48:20 -1854.242928 0.0000 BFGS: 79 16:48:20 -1854.242929 0.0000 BFGS: 80 16:48:21 -1854.242931 0.0000 BFGS: 81 16:48:21 -1854.242928 0.0000 BFGS: 82 16:48:21 -1854.242929 0.0000 BFGS: 83 16:48:21 -1854.242928 0.0000 BFGS: 84 16:48:22 -1854.242926 0.0000 BFGS: 85 16:48:22 -1854.242931 0.0000 BFGS: 86 16:48:22 -1854.242929 0.0000 BFGS: 87 16:48:22 -1854.242928 0.0000 BFGS: 88 16:48:22 -1854.242928 0.0000 BFGS: 89 16:48:23 -1854.242929 0.0000 BFGS: 90 16:48:23 -1854.242931 0.0000 BFGS: 91 16:48:23 -1854.242928 0.0000 BFGS: 92 16:48:23 -1854.242929 0.0000 BFGS: 93 16:48:24 -1854.242928 0.0000 BFGS: 94 16:48:24 -1854.242926 0.0000 BFGS: 95 16:48:24 -1854.242931 0.0000 BFGS: 96 16:48:24 -1854.242929 0.0000 BFGS: 97 16:48:25 -1854.242928 0.0000 BFGS: 98 16:48:25 -1854.242926 0.0000 BFGS: 99 16:48:25 -1854.242931 0.0000 BFGS: 100 16:48:25 -1854.242929 0.0000 BFGS: 101 16:48:25 -1854.242928 0.0000 BFGS: 102 16:48:26 -1854.242929 0.0000 BFGS: 103 16:48:26 -1854.242928 0.0000 BFGS: 104 16:48:26 -1854.242931 0.0000 BFGS: 105 16:48:26 -1854.242929 0.0000 BFGS: 106 16:48:27 -1854.242928 0.0000 BFGS: 107 16:48:27 -1854.242926 0.0000 BFGS: 108 16:48:27 -1854.242928 0.0000 BFGS: 109 16:48:27 -1854.242929 0.0000 BFGS: 110 16:48:28 -1854.242931 0.0000 BFGS: 111 16:48:28 -1854.242928 0.0000 BFGS: 112 16:48:28 -1854.242929 0.0000 BFGS: 113 16:48:28 -1854.242928 0.0000 BFGS: 114 16:48:28 -1854.242926 0.0000 BFGS: 115 16:48:29 -1854.242928 0.0000 BFGS: 116 16:48:29 -1854.242932 0.0000 BFGS: 117 16:48:29 -1854.242928 0.0000 BFGS: 118 16:48:29 -1854.242926 0.0000 BFGS: 119 16:48:30 -1854.242931 0.0000 BFGS: 120 16:48:30 -1854.242929 0.0000 BFGS: 121 16:48:30 -1854.242928 0.0000 BFGS: 122 16:48:30 -1854.242926 0.0000 BFGS: 123 16:48:30 -1854.242931 0.0000 BFGS: 124 16:48:30 -1854.242929 0.0000 BFGS: 125 16:48:31 -1854.242928 0.0000 BFGS: 126 16:48:31 -1854.242929 0.0000 BFGS: 127 16:48:31 -1854.242928 0.0000 BFGS: 128 16:48:31 -1854.242928 0.0000 BFGS: 129 16:48:31 -1854.242929 0.0000 BFGS: 130 16:48:31 -1854.242931 0.0000 BFGS: 131 16:48:32 -1854.242926 0.0000 BFGS: 132 16:48:32 -1854.242928 0.0000 BFGS: 133 16:48:32 -1854.242929 0.0000 BFGS: 134 16:48:33 -1854.242931 0.0000 BFGS: 135 16:48:33 -1854.242928 0.0000 BFGS: 136 16:48:33 -1854.242929 0.0000 BFGS: 137 16:48:34 -1854.242928 0.0000 BFGS: 138 16:48:34 -1854.242926 0.0000 BFGS: 139 16:48:35 -1854.242928 0.0000 BFGS: 140 16:48:35 -1854.242932 0.0000 BFGS: 141 16:48:36 -1854.242928 0.0000 BFGS: 142 16:48:36 -1854.242926 0.0000 BFGS: 143 16:48:36 -1854.242931 0.0000 BFGS: 144 16:48:37 -1854.242929 0.0000 BFGS: 145 16:48:37 -1854.242928 0.0000 BFGS: 146 16:48:38 -1854.242926 0.0000 BFGS: 147 16:48:38 -1854.242931 0.0000 BFGS: 148 16:48:39 -1854.242929 0.0000 BFGS: 149 16:48:39 -1854.242928 0.0000 BFGS: 150 16:48:39 -1854.242929 0.0000 BFGS: 151 16:48:40 -1854.242928 0.0000 BFGS: 152 16:48:40 -1854.242928 0.0000 BFGS: 153 16:48:41 -1854.242929 0.0000 BFGS: 154 16:48:41 -1854.242931 0.0000 BFGS: 155 16:48:42 -1854.242926 0.0000 BFGS: 156 16:48:42 -1854.242928 0.0000 BFGS: 157 16:48:42 -1854.242929 0.0000 BFGS: 158 16:48:43 -1854.242931 0.0000 BFGS: 159 16:48:43 -1854.242928 0.0000 BFGS: 160 16:48:43 -1854.242929 0.0000 BFGS: 161 16:48:44 -1854.242928 0.0000 BFGS: 162 16:48:44 -1854.242926 0.0000 BFGS: 163 16:48:45 -1854.242931 0.0000 BFGS: 164 16:48:45 -1854.242929 0.0000 BFGS: 165 16:48:46 -1854.242928 0.0000 BFGS: 166 16:48:46 -1854.242928 0.0000 BFGS: 167 16:48:46 -1854.242929 0.0000 BFGS: 168 16:48:47 -1854.242931 0.0000 BFGS: 169 16:48:47 -1854.242928 0.0000 BFGS: 170 16:48:48 -1854.242929 0.0000 BFGS: 171 16:48:48 -1854.242928 0.0000 BFGS: 172 16:48:48 -1854.242926 0.0000 BFGS: 173 16:48:49 -1854.242931 0.0000 BFGS: 174 16:48:49 -1854.242929 0.0000 BFGS: 175 16:48:49 -1854.242928 0.0000 BFGS: 176 16:48:50 -1854.242926 0.0000 BFGS: 177 16:48:50 -1854.242931 0.0000 BFGS: 178 16:48:51 -1854.242929 0.0000 BFGS: 179 16:48:51 -1854.242928 0.0000 BFGS: 180 16:48:51 -1854.242929 0.0000 BFGS: 181 16:48:52 -1854.242928 0.0000 BFGS: 182 16:48:52 -1854.242931 0.0000 BFGS: 183 16:48:53 -1854.242929 0.0000 BFGS: 184 16:48:53 -1854.242928 0.0000 BFGS: 185 16:48:53 -1854.242926 0.0000 BFGS: 186 16:48:54 -1854.242928 0.0000 BFGS: 187 16:48:54 -1854.242929 0.0000 BFGS: 188 16:48:55 -1854.242931 0.0000 BFGS: 189 16:48:55 -1854.242928 0.0000 BFGS: 190 16:48:55 -1854.242929 0.0000 BFGS: 191 16:48:56 -1854.242928 0.0000 BFGS: 192 16:48:56 -1854.242926 0.0000 BFGS: 193 16:48:56 -1854.242928 0.0000 BFGS: 194 16:48:57 -1854.242932 0.0000 BFGS: 195 16:48:57 -1854.242928 0.0000 BFGS: 196 16:48:57 -1854.242926 0.0000 BFGS: 197 16:48:58 -1854.242931 0.0000 BFGS: 198 16:48:58 -1854.242929 0.0000 BFGS: 199 16:48:58 -1854.242928 0.0000 BFGS: 200 16:48:59 -1854.242926 0.0000 BFGS: 201 16:48:59 -1854.242931 0.0000 BFGS: 202 16:49:00 -1854.242929 0.0000 BFGS: 203 16:49:00 -1854.242928 0.0000 BFGS: 204 16:49:00 -1854.242929 0.0000 BFGS: 205 16:49:01 -1854.242928 0.0000 BFGS: 206 16:49:01 -1854.242928 0.0000 BFGS: 207 16:49:02 -1854.242929 0.0000 BFGS: 208 16:49:02 -1854.242931 0.0000 BFGS: 209 16:49:02 -1854.242926 0.0000 BFGS: 210 16:49:03 -1854.242928 0.0000 BFGS: 211 16:49:03 -1854.242929 0.0000 BFGS: 212 16:49:04 -1854.242931 0.0000 BFGS: 213 16:49:04 -1854.242928 0.0000 BFGS: 214 16:49:04 -1854.242929 0.0000 BFGS: 215 16:49:05 -1854.242928 0.0000 BFGS: 216 16:49:05 -1854.242926 0.0000 BFGS: 217 16:49:05 -1854.242928 0.0000 BFGS: 218 16:49:06 -1854.242932 0.0000 BFGS: 219 16:49:06 -1854.242928 0.0000 BFGS: 220 16:49:07 -1854.242926 0.0000 BFGS: 221 16:49:07 -1854.242931 0.0000 BFGS: 222 16:49:08 -1854.242929 0.0000 BFGS: 223 16:49:08 -1854.242928 0.0000 BFGS: 224 16:49:08 -1854.242926 0.0000 BFGS: 225 16:49:09 -1854.242931 0.0000 BFGS: 226 16:49:09 -1854.242929 0.0000 BFGS: 227 16:49:10 -1854.242928 0.0000 BFGS: 228 16:49:10 -1854.242929 0.0000 BFGS: 229 16:49:11 -1854.242928 0.0000 BFGS: 230 16:49:11 -1854.242928 0.0000 BFGS: 231 16:49:11 -1854.242929 0.0000 BFGS: 232 16:49:12 -1854.242931 0.0000 BFGS: 233 16:49:12 -1854.242926 0.0000 BFGS: 234 16:49:12 -1854.242928 0.0000 BFGS: 235 16:49:13 -1854.242929 0.0000 BFGS: 236 16:49:13 -1854.242931 0.0000 BFGS: 237 16:49:13 -1854.242928 0.0000 BFGS: 238 16:49:14 -1854.242929 0.0000 BFGS: 239 16:49:14 -1854.242928 0.0000 BFGS: 240 16:49:15 -1854.242926 0.0000 BFGS: 241 16:49:15 -1854.242931 0.0000 BFGS: 242 16:49:15 -1854.242929 0.0000 BFGS: 243 16:49:16 -1854.242928 0.0000 BFGS: 244 16:49:16 -1854.242928 0.0000 BFGS: 245 16:49:16 -1854.242929 0.0000 BFGS: 246 16:49:17 -1854.242931 0.0000 BFGS: 247 16:49:17 -1854.242928 0.0000 BFGS: 248 16:49:18 -1854.242929 0.0000 BFGS: 249 16:49:18 -1854.242928 0.0000 BFGS: 250 16:49:19 -1854.242926 0.0000 BFGS: 251 16:49:19 -1854.242931 0.0000 BFGS: 252 16:49:20 -1854.242929 0.0000 BFGS: 253 16:49:20 -1854.242928 0.0000 BFGS: 254 16:49:21 -1854.242926 0.0000 BFGS: 255 16:49:21 -1854.242931 0.0000 BFGS: 256 16:49:22 -1854.242929 0.0000 BFGS: 257 16:49:22 -1854.242928 0.0000 BFGS: 258 16:49:22 -1854.242929 0.0000 BFGS: 259 16:49:23 -1854.242928 0.0000 BFGS: 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0.0000 BFGS: 286 16:49:35 -1854.242931 0.0000 BFGS: 287 16:49:35 -1854.242926 0.0000 BFGS: 288 16:49:36 -1854.242928 0.0000 BFGS: 289 16:49:36 -1854.242929 0.0000 BFGS: 290 16:49:37 -1854.242931 0.0000 BFGS: 291 16:49:37 -1854.242928 0.0000 BFGS: 292 16:49:38 -1854.242929 0.0000 BFGS: 293 16:49:39 -1854.242928 0.0000 BFGS: 294 16:49:39 -1854.242926 0.0000 BFGS: 295 16:49:40 -1854.242928 0.0000 BFGS: 296 16:49:40 -1854.242932 0.0000 BFGS: 297 16:49:41 -1854.242928 0.0000 BFGS: 298 16:49:41 -1854.242926 0.0000 BFGS: 299 16:49:41 -1854.242931 0.0000 BFGS: 300 16:49:42 -1854.242929 0.0000 BFGS: 301 16:49:42 -1854.242928 0.0000 BFGS: 302 16:49:43 -1854.242926 0.0000 BFGS: 303 16:49:43 -1854.242931 0.0000 BFGS: 304 16:49:44 -1854.242929 0.0000 BFGS: 305 16:49:44 -1854.242928 0.0000 BFGS: 306 16:49:45 -1854.242929 0.0000 BFGS: 307 16:49:45 -1854.242928 0.0000 BFGS: 308 16:49:45 -1854.242928 0.0000 BFGS: 309 16:49:46 -1854.242929 0.0000 BFGS: 310 16:49:46 -1854.242931 0.0000 BFGS: 311 16:49:46 -1854.242926 0.0000 BFGS: 312 16:49:47 -1854.242928 0.0000 BFGS: 313 16:49:47 -1854.242929 0.0000 BFGS: 314 16:49:48 -1854.242931 0.0000 BFGS: 315 16:49:48 -1854.242928 0.0000 BFGS: 316 16:49:48 -1854.242929 0.0000 BFGS: 317 16:49:49 -1854.242928 0.0000 BFGS: 318 16:49:49 -1854.242926 0.0000 BFGS: 319 16:49:50 -1854.242931 0.0000 BFGS: 320 16:49:50 -1854.242929 0.0000 BFGS: 321 16:49:50 -1854.242928 0.0000 BFGS: 322 16:49:51 -1854.242928 0.0000 BFGS: 323 16:49:51 -1854.242929 0.0000 BFGS: 324 16:49:52 -1854.242931 0.0000 BFGS: 325 16:49:52 -1854.242928 0.0000 BFGS: 326 16:49:53 -1854.242929 0.0000 BFGS: 327 16:49:53 -1854.242928 0.0000 BFGS: 328 16:49:54 -1854.242926 0.0000 BFGS: 329 16:49:54 -1854.242931 0.0000 BFGS: 330 16:49:54 -1854.242929 0.0000 BFGS: 331 16:49:55 -1854.242928 0.0000 BFGS: 332 16:49:55 -1854.242926 0.0000 BFGS: 333 16:49:56 -1854.242931 0.0000 BFGS: 334 16:49:56 -1854.242929 0.0000 BFGS: 335 16:49:56 -1854.242928 0.0000 BFGS: 336 16:49:57 -1854.242929 0.0000 BFGS: 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17:51:50 -1854.242931 0.0000 BFGS: 9855 17:51:50 -1854.242929 0.0000 BFGS: 9856 17:51:50 -1854.242928 0.0000 BFGS: 9857 17:51:50 -1854.242926 0.0000 BFGS: 9858 17:51:50 -1854.242928 0.0000 BFGS: 9859 17:51:50 -1854.242929 0.0000 BFGS: 9860 17:51:50 -1854.242931 0.0000 BFGS: 9861 17:51:50 -1854.242928 0.0000 BFGS: 9862 17:51:50 -1854.242929 0.0000 BFGS: 9863 17:51:50 -1854.242928 0.0000 BFGS: 9864 17:51:50 -1854.242926 0.0000 BFGS: 9865 17:51:50 -1854.242928 0.0000 BFGS: 9866 17:51:50 -1854.242932 0.0000 BFGS: 9867 17:51:50 -1854.242928 0.0000 BFGS: 9868 17:51:50 -1854.242926 0.0000 BFGS: 9869 17:51:50 -1854.242931 0.0000 BFGS: 9870 17:51:50 -1854.242929 0.0000 BFGS: 9871 17:51:50 -1854.242928 0.0000 BFGS: 9872 17:51:51 -1854.242926 0.0000 BFGS: 9873 17:51:51 -1854.242931 0.0000 BFGS: 9874 17:51:51 -1854.242929 0.0000 BFGS: 9875 17:51:51 -1854.242928 0.0000 BFGS: 9876 17:51:51 -1854.242929 0.0000 BFGS: 9877 17:51:51 -1854.242928 0.0000 BFGS: 9878 17:51:51 -1854.242928 0.0000 BFGS: 9879 17:51:51 -1854.242929 0.0000 BFGS: 9880 17:51:51 -1854.242931 0.0000 BFGS: 9881 17:51:51 -1854.242926 0.0000 BFGS: 9882 17:51:51 -1854.242928 0.0000 BFGS: 9883 17:51:51 -1854.242929 0.0000 BFGS: 9884 17:51:51 -1854.242931 0.0000 BFGS: 9885 17:51:51 -1854.242928 0.0000 BFGS: 9886 17:51:51 -1854.242929 0.0000 BFGS: 9887 17:51:51 -1854.242928 0.0000 BFGS: 9888 17:51:51 -1854.242926 0.0000 BFGS: 9889 17:51:51 -1854.242928 0.0000 BFGS: 9890 17:51:51 -1854.242932 0.0000 BFGS: 9891 17:51:51 -1854.242928 0.0000 BFGS: 9892 17:51:51 -1854.242926 0.0000 BFGS: 9893 17:51:51 -1854.242931 0.0000 BFGS: 9894 17:51:51 -1854.242929 0.0000 BFGS: 9895 17:51:51 -1854.242928 0.0000 BFGS: 9896 17:51:51 -1854.242926 0.0000 BFGS: 9897 17:51:51 -1854.242931 0.0000 BFGS: 9898 17:51:51 -1854.242929 0.0000 BFGS: 9899 17:51:51 -1854.242928 0.0000 BFGS: 9900 17:51:51 -1854.242929 0.0000 BFGS: 9901 17:51:51 -1854.242928 0.0000 BFGS: 9902 17:51:51 -1854.242928 0.0000 BFGS: 9903 17:51:51 -1854.242929 0.0000 BFGS: 9904 17:51:51 -1854.242931 0.0000 BFGS: 9905 17:51:51 -1854.242926 0.0000 BFGS: 9906 17:51:51 -1854.242928 0.0000 BFGS: 9907 17:51:51 -1854.242929 0.0000 BFGS: 9908 17:51:51 -1854.242931 0.0000 BFGS: 9909 17:51:52 -1854.242928 0.0000 BFGS: 9910 17:51:52 -1854.242929 0.0000 BFGS: 9911 17:51:52 -1854.242928 0.0000 BFGS: 9912 17:51:52 -1854.242926 0.0000 BFGS: 9913 17:51:52 -1854.242931 0.0000 BFGS: 9914 17:51:52 -1854.242929 0.0000 BFGS: 9915 17:51:52 -1854.242928 0.0000 BFGS: 9916 17:51:52 -1854.242928 0.0000 BFGS: 9917 17:51:52 -1854.242929 0.0000 BFGS: 9918 17:51:52 -1854.242931 0.0000 BFGS: 9919 17:51:52 -1854.242928 0.0000 BFGS: 9920 17:51:52 -1854.242929 0.0000 BFGS: 9921 17:51:52 -1854.242928 0.0000 BFGS: 9922 17:51:52 -1854.242926 0.0000 BFGS: 9923 17:51:52 -1854.242931 0.0000 BFGS: 9924 17:51:52 -1854.242929 0.0000 BFGS: 9925 17:51:52 -1854.242928 0.0000 BFGS: 9926 17:51:52 -1854.242926 0.0000 BFGS: 9927 17:51:52 -1854.242931 0.0000 BFGS: 9928 17:51:52 -1854.242929 0.0000 BFGS: 9929 17:51:52 -1854.242928 0.0000 BFGS: 9930 17:51:52 -1854.242929 0.0000 BFGS: 9931 17:51:52 -1854.242928 0.0000 BFGS: 9932 17:51:52 -1854.242931 0.0000 BFGS: 9933 17:51:52 -1854.242929 0.0000 BFGS: 9934 17:51:52 -1854.242928 0.0000 BFGS: 9935 17:51:52 -1854.242926 0.0000 BFGS: 9936 17:51:52 -1854.242928 0.0000 BFGS: 9937 17:51:52 -1854.242929 0.0000 BFGS: 9938 17:51:52 -1854.242931 0.0000 BFGS: 9939 17:51:52 -1854.242928 0.0000 BFGS: 9940 17:51:52 -1854.242929 0.0000 BFGS: 9941 17:51:52 -1854.242928 0.0000 BFGS: 9942 17:51:52 -1854.242926 0.0000 BFGS: 9943 17:51:52 -1854.242928 0.0000 BFGS: 9944 17:51:52 -1854.242932 0.0000 BFGS: 9945 17:51:52 -1854.242928 0.0000 BFGS: 9946 17:51:53 -1854.242926 0.0000 BFGS: 9947 17:51:53 -1854.242931 0.0000 BFGS: 9948 17:51:53 -1854.242929 0.0000 BFGS: 9949 17:51:53 -1854.242928 0.0000 BFGS: 9950 17:51:53 -1854.242926 0.0000 BFGS: 9951 17:51:53 -1854.242931 0.0000 BFGS: 9952 17:51:53 -1854.242929 0.0000 BFGS: 9953 17:51:53 -1854.242928 0.0000 BFGS: 9954 17:51:53 -1854.242929 0.0000 BFGS: 9955 17:51:53 -1854.242928 0.0000 BFGS: 9956 17:51:53 -1854.242928 0.0000 BFGS: 9957 17:51:53 -1854.242929 0.0000 BFGS: 9958 17:51:53 -1854.242931 0.0000 BFGS: 9959 17:51:53 -1854.242926 0.0000 BFGS: 9960 17:51:53 -1854.242928 0.0000 BFGS: 9961 17:51:53 -1854.242929 0.0000 BFGS: 9962 17:51:53 -1854.242931 0.0000 BFGS: 9963 17:51:53 -1854.242928 0.0000 BFGS: 9964 17:51:53 -1854.242929 0.0000 BFGS: 9965 17:51:53 -1854.242928 0.0000 BFGS: 9966 17:51:53 -1854.242926 0.0000 BFGS: 9967 17:51:53 -1854.242928 0.0000 BFGS: 9968 17:51:53 -1854.242932 0.0000 BFGS: 9969 17:51:53 -1854.242928 0.0000 BFGS: 9970 17:51:53 -1854.242926 0.0000 BFGS: 9971 17:51:53 -1854.242931 0.0000 BFGS: 9972 17:51:53 -1854.242929 0.0000 BFGS: 9973 17:51:53 -1854.242928 0.0000 BFGS: 9974 17:51:53 -1854.242926 0.0000 BFGS: 9975 17:51:53 -1854.242931 0.0000 BFGS: 9976 17:51:54 -1854.242929 0.0000 BFGS: 9977 17:51:54 -1854.242928 0.0000 BFGS: 9978 17:51:54 -1854.242929 0.0000 BFGS: 9979 17:51:54 -1854.242928 0.0000 BFGS: 9980 17:51:54 -1854.242928 0.0000 BFGS: 9981 17:51:54 -1854.242929 0.0000 BFGS: 9982 17:51:54 -1854.242931 0.0000 BFGS: 9983 17:51:54 -1854.242926 0.0000 BFGS: 9984 17:51:54 -1854.242928 0.0000 BFGS: 9985 17:51:54 -1854.242929 0.0000 BFGS: 9986 17:51:54 -1854.242931 0.0000 BFGS: 9987 17:51:54 -1854.242928 0.0000 BFGS: 9988 17:51:54 -1854.242929 0.0000 BFGS: 9989 17:51:54 -1854.242928 0.0000 BFGS: 9990 17:51:54 -1854.242926 0.0000 BFGS: 9991 17:51:54 -1854.242931 0.0000 BFGS: 9992 17:51:54 -1854.242929 0.0000 BFGS: 9993 17:51:54 -1854.242928 0.0000 BFGS: 9994 17:51:54 -1854.242928 0.0000 BFGS: 9995 17:51:54 -1854.242929 0.0000 BFGS: 9996 17:51:54 -1854.242931 0.0000 BFGS: 9997 17:51:54 -1854.242928 0.0000 BFGS: 9998 17:51:54 -1854.242929 0.0000 BFGS: 9999 17:51:54 -1854.242928 0.0000 BFGS: 10000 17:51:54 -1854.242926 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2456294447463373e-07 eV/Angstrom Maximum stress component: 2.5798683675539414e-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 = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.47802827e-31 8.75000000e-01] [2.50000000e-01 3.13639950e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [7.28752136e-32 7.50000000e-01 1.25000000e-01] [1.27718843e-31 1.56721963e-31 6.31589411e-02] [5.00000000e-01 5.00000000e-01 5.63158941e-01] [2.32930874e-32 5.00000000e-01 3.13158941e-01] [5.00000000e-01 1.61524574e-31 8.13158941e-01] [5.00000000e-01 6.23359401e-32 6.86841059e-01] [0.00000000e+00 5.00000000e-01 1.86841059e-01] [5.00000000e-01 5.00000000e-01 4.36841059e-01] [0.00000000e+00 2.52088110e-31 9.36841059e-01] [9.99982391e-32 2.86116951e-01 7.32191307e-01] [5.00000000e-01 2.13883049e-01 2.32191307e-01] [7.13883049e-01 5.00000000e-01 9.82191307e-01] [7.86116951e-01 1.16634856e-31 4.82191307e-01] [5.00000000e-01 2.86116951e-01 1.78086928e-02] [1.23193143e-31 2.13883049e-01 5.17808693e-01] [7.86116951e-01 5.00000000e-01 7.67808693e-01] [7.13883049e-01 0.00000000e+00 2.67808693e-01] [2.86116951e-01 4.95943171e-32 2.67808693e-01] [2.13883049e-01 5.00000000e-01 7.67808693e-01] [2.13883049e-01 0.00000000e+00 4.82191307e-01] [2.86116951e-01 5.00000000e-01 9.82191307e-01] [5.00000000e-01 7.86116951e-01 2.32191307e-01] [3.89080187e-32 7.13883049e-01 7.32191307e-01] [2.30848406e-31 7.86116951e-01 5.17808693e-01] [5.00000000e-01 7.13883049e-01 1.78086928e-02] [3.33244642e-01 7.73682822e-01 5.41564267e-01] [1.66755358e-01 7.26317178e-01 4.15642672e-02] [2.26317178e-01 8.33244642e-01 7.91564267e-01] [2.73682822e-01 6.66755358e-01 2.91564267e-01] [1.66755358e-01 7.73682822e-01 2.08435733e-01] [3.33244642e-01 7.26317178e-01 7.08435733e-01] [2.73682822e-01 8.33244642e-01 9.58435733e-01] [2.26317178e-01 6.66755358e-01 4.58435733e-01] [6.66755358e-01 7.26317178e-01 7.08435733e-01] [8.33244642e-01 7.73682822e-01 2.08435733e-01] [7.73682822e-01 6.66755358e-01 4.58435733e-01] [7.26317178e-01 8.33244642e-01 9.58435733e-01] [8.33244642e-01 7.26317178e-01 4.15642672e-02] [6.66755358e-01 7.73682822e-01 5.41564267e-01] [7.26317178e-01 6.66755358e-01 2.91564267e-01] [7.73682822e-01 8.33244642e-01 7.91564267e-01] [8.33244642e-01 2.73682822e-01 4.15642672e-02] [6.66755358e-01 2.26317178e-01 5.41564267e-01] [7.26317178e-01 3.33244642e-01 2.91564267e-01] [7.73682822e-01 1.66755358e-01 7.91564267e-01] [6.66755358e-01 2.73682822e-01 7.08435733e-01] [8.33244642e-01 2.26317178e-01 2.08435733e-01] [7.73682822e-01 3.33244642e-01 4.58435733e-01] [7.26317178e-01 1.66755358e-01 9.58435733e-01] [1.66755358e-01 2.26317178e-01 2.08435733e-01] [3.33244642e-01 2.73682822e-01 7.08435733e-01] [2.73682822e-01 1.66755358e-01 9.58435733e-01] [2.26317178e-01 3.33244642e-01 4.58435733e-01] [3.33244642e-01 2.26317178e-01 5.41564267e-01] [1.66755358e-01 2.73682822e-01 4.15642672e-02] [2.26317178e-01 1.66755358e-01 7.91564267e-01] [2.73682822e-01 3.33244642e-01 2.91564267e-01] [3.05830860e-01 3.05830860e-01 0.00000000e+00] [1.94169140e-01 1.94169140e-01 5.00000000e-01] [6.94169140e-01 8.05830860e-01 2.50000000e-01] [8.05830860e-01 6.94169140e-01 7.50000000e-01] [1.94169140e-01 3.05830860e-01 7.50000000e-01] [3.05830860e-01 1.94169140e-01 2.50000000e-01] [8.05830860e-01 8.05830860e-01 5.00000000e-01] [6.94169140e-01 6.94169140e-01 0.00000000e+00] [6.94169140e-01 1.94169140e-01 2.50000000e-01] [8.05830860e-01 3.05830860e-01 7.50000000e-01] [3.05830860e-01 6.94169140e-01 0.00000000e+00] [1.94169140e-01 8.05830860e-01 5.00000000e-01] [8.05830860e-01 1.94169140e-01 5.00000000e-01] [6.94169140e-01 3.05830860e-01 0.00000000e+00] [1.94169140e-01 6.94169140e-01 7.50000000e-01] [3.05830860e-01 8.05830860e-01 2.50000000e-01] [1.26389184e-32 7.96955080e-01 6.86850850e-02] [5.00000000e-01 7.03044920e-01 5.68685085e-01] [2.03044920e-01 5.00000000e-01 3.18685085e-01] [2.96955080e-01 1.16830881e-31 8.18685085e-01] [5.00000000e-01 7.96955080e-01 6.81314915e-01] [0.00000000e+00 7.03044920e-01 1.81314915e-01] [2.96955080e-01 5.00000000e-01 4.31314915e-01] [2.03044920e-01 0.00000000e+00 9.31314915e-01] [7.96955080e-01 0.00000000e+00 9.31314915e-01] [7.03044920e-01 5.00000000e-01 4.31314915e-01] [7.03044920e-01 9.09555855e-32 8.18685085e-01] [7.96955080e-01 5.00000000e-01 3.18685085e-01] [5.00000000e-01 2.96955080e-01 5.68685085e-01] [5.08415611e-33 2.03044920e-01 6.86850850e-02] [0.00000000e+00 2.96955080e-01 1.81314915e-01] [5.00000000e-01 2.03044920e-01 6.81314915e-01]] cellpar = Cell([[7.859937255102168, 5.726228264223917e-38, 2.8595150156477283e-38], [-4.823912002515369e-37, 7.859937255102169, 6.916127276629758e-18], [3.8791365304994954e-37, 2.423716779854494e-17, 27.562622939756988]]) forces = [[ 7.75049652e-31 5.64649702e-69 2.81969950e-69] [ 3.87524826e-31 2.60063509e-23 2.28835456e-41] [ 9.51348897e-68 -1.55009930e-30 -1.36396561e-48] [-2.60063509e-23 -7.75049652e-31 -6.81982803e-49] [ 2.60063509e-23 -7.75049652e-31 -6.81982803e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.16257448e-30 -2.60063509e-23 -2.28835456e-41] [ 3.87524826e-31 2.82324851e-69 1.40984975e-69] [-1.55009930e-30 -3.34918027e-28 -3.80870380e-10] [-1.93762413e-30 -3.34918027e-28 -3.80870380e-10] [-5.36033238e-48 -3.34142978e-28 -3.80870380e-10] [-5.36033238e-48 -3.33755453e-28 -3.80870380e-10] [ 1.55009930e-30 3.34918027e-28 3.80870380e-10] [ 7.75049652e-31 3.34918027e-28 3.80870380e-10] [ 5.36033238e-48 3.34530502e-28 3.80870380e-10] [ 5.36033238e-48 3.33755453e-28 3.80870380e-10] [-4.96031777e-29 -4.77797243e-10 -1.27513894e-10] [-3.11186671e-47 4.77797243e-10 -1.27513894e-10] [ 4.77797243e-10 -1.12129228e-28 -1.27513894e-10] [-4.77797243e-10 -1.36930817e-28 -1.27513894e-10] [ 4.96031777e-29 -4.77797243e-10 1.27513894e-10] [-4.96031777e-29 4.77797243e-10 1.27513894e-10] [-4.77797243e-10 1.86533995e-28 1.27513894e-10] [ 4.77797243e-10 1.61732406e-28 1.27513894e-10] [-4.77797243e-10 8.73276396e-29 1.27513894e-10] [ 4.77797243e-10 1.36930817e-28 1.27513894e-10] [ 4.77797243e-10 -1.86533995e-28 -1.27513894e-10] [-4.77797243e-10 -1.12129228e-28 -1.27513894e-10] [-9.92063555e-29 -4.77797243e-10 -1.27513894e-10] [-3.11186671e-47 4.77797243e-10 -1.27513894e-10] [-7.44047666e-29 -4.77797243e-10 1.27513894e-10] [-4.96031777e-29 4.77797243e-10 1.27513894e-10] [-1.97780771e-08 -2.14111430e-09 -2.19324900e-09] [ 1.97780771e-08 2.14111430e-09 -2.19324900e-09] [ 2.14111430e-09 -1.97780771e-08 -2.19324900e-09] [-2.14111430e-09 1.97780771e-08 -2.19324900e-09] [ 1.97780771e-08 -2.14111430e-09 2.19324900e-09] [-1.97780771e-08 2.14111430e-09 2.19324900e-09] [-2.14111430e-09 -1.97780771e-08 2.19324900e-09] [ 2.14111430e-09 1.97780771e-08 2.19324900e-09] [ 1.97780771e-08 2.14111430e-09 2.19324900e-09] [-1.97780771e-08 -2.14111430e-09 2.19324900e-09] [-2.14111430e-09 1.97780771e-08 2.19324900e-09] [ 2.14111430e-09 -1.97780771e-08 2.19324900e-09] [-1.97780771e-08 2.14111430e-09 -2.19324900e-09] [ 1.97780771e-08 -2.14111430e-09 -2.19324900e-09] [ 2.14111430e-09 1.97780771e-08 -2.19324900e-09] [-2.14111430e-09 -1.97780771e-08 -2.19324900e-09] [-1.97780771e-08 -2.14111430e-09 -2.19324900e-09] [ 1.97780771e-08 2.14111430e-09 -2.19324900e-09] [ 2.14111430e-09 -1.97780771e-08 -2.19324900e-09] [-2.14111430e-09 1.97780771e-08 -2.19324900e-09] [ 1.97780771e-08 -2.14111430e-09 2.19324900e-09] [-1.97780771e-08 2.14111430e-09 2.19324900e-09] [-2.14111430e-09 -1.97780771e-08 2.19324900e-09] [ 2.14111430e-09 1.97780771e-08 2.19324900e-09] [ 1.97780771e-08 2.14111430e-09 2.19324900e-09] [-1.97780771e-08 -2.14111430e-09 2.19324900e-09] [-2.14111430e-09 1.97780771e-08 2.19324900e-09] [ 2.14111430e-09 -1.97780771e-08 2.19324900e-09] [-1.97780771e-08 2.14111430e-09 -2.19324900e-09] [ 1.97780771e-08 -2.14111430e-09 -2.19324900e-09] [ 2.14111430e-09 1.97780771e-08 -2.19324900e-09] [-2.14111430e-09 -1.97780771e-08 -2.19324900e-09] [ 9.00872503e-08 9.00872503e-08 7.92697027e-26] [-9.00872503e-08 -9.00872503e-08 -7.92697027e-26] [-9.00872503e-08 9.00872503e-08 1.12625859e-24] [ 9.00872503e-08 -9.00872503e-08 5.05662519e-25] [-9.00872503e-08 9.00872503e-08 1.12287211e-24] [ 9.00872503e-08 -9.00872503e-08 1.03811239e-24] [ 9.00872503e-08 9.00872503e-08 7.92697027e-26] [-9.00872503e-08 -9.00872503e-08 -7.92697027e-26] [-9.00872503e-08 -9.00872503e-08 1.01900431e-24] [ 9.00872503e-08 9.00872503e-08 1.10249884e-24] [ 9.00872503e-08 -9.00872503e-08 -7.92697027e-26] [-9.00872503e-08 9.00872503e-08 7.92697027e-26] [ 9.00872503e-08 -9.00872503e-08 -7.92697027e-26] [-9.00872503e-08 9.00872503e-08 7.92697027e-26] [-9.00872503e-08 -9.00872503e-08 -7.34606004e-25] [ 9.00872503e-08 9.00872503e-08 1.93882211e-25] [-2.48015889e-29 -4.86582902e-08 1.24562944e-07] [-1.23323883e-45 4.86582902e-08 1.24562944e-07] [ 4.86582902e-08 1.09515712e-25 1.24562944e-07] [-4.86582902e-08 1.09546714e-25 1.24562944e-07] [-2.48015889e-29 -4.86582902e-08 -1.24562944e-07] [ 1.24007944e-29 4.86582902e-08 -1.24562944e-07] [-4.86582902e-08 -1.09546714e-25 -1.24562944e-07] [ 4.86582902e-08 -1.09497111e-25 -1.24562944e-07] [-4.86582902e-08 -1.09583917e-25 -1.24562944e-07] [ 4.86582902e-08 -1.09509512e-25 -1.24562944e-07] [ 4.86582902e-08 1.09521913e-25 1.24562944e-07] [-4.86582902e-08 1.09521913e-25 1.24562944e-07] [-2.48015889e-29 -4.86582902e-08 1.24562944e-07] [-1.24007944e-29 4.86582902e-08 1.24562944e-07] [-1.86011917e-29 -4.86582902e-08 -1.24562944e-07] [ 1.24007944e-29 4.86582902e-08 -1.24562944e-07]] stress = [-2.57986837e-09 -2.57986837e-09 -2.11543169e-09 -1.67413907e-25 -3.29805287e-46 -3.48041504e-63] energy per atom = -19.315030477590614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0