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_CarreHorbachIspas_2008_SiO__SM_886641404623_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 17:01:22 -1262.784751 2.577615 BFGS: 1 17:01:23 -1264.191111 0.950149 BFGS: 2 17:01:24 -1264.716064 0.339038 BFGS: 3 17:01:26 -1264.792669 0.255556 BFGS: 4 17:01:28 -1264.846174 0.227713 BFGS: 5 17:01:29 -1264.853774 0.246055 BFGS: 6 17:01:30 -1264.856771 0.247917 BFGS: 7 17:01:32 -1264.858738 0.244979 BFGS: 8 17:01:33 -1264.862243 0.237903 BFGS: 9 17:01:33 -1264.863887 0.226194 BFGS: 10 17:01:34 -1264.868501 0.209022 BFGS: 11 17:01:35 -1264.874889 0.192443 BFGS: 12 17:01:36 -1264.883336 0.176243 BFGS: 13 17:01:38 -1264.891383 0.160327 BFGS: 14 17:01:41 -1264.899832 0.144629 BFGS: 15 17:01:42 -1264.905260 0.129247 BFGS: 16 17:01:44 -1264.913010 0.113894 BFGS: 17 17:01:45 -1264.920566 0.099820 BFGS: 18 17:01:46 -1264.927152 0.089159 BFGS: 19 17:01:47 -1264.932832 0.077261 BFGS: 20 17:01:49 -1264.935000 0.064266 BFGS: 21 17:01:51 -1264.938893 0.050478 BFGS: 22 17:01:52 -1264.941963 0.050468 BFGS: 23 17:01:53 -1264.943798 0.055267 BFGS: 24 17:01:54 -1264.944806 0.060034 BFGS: 25 17:01:55 -1264.944953 0.060931 BFGS: 26 17:01:56 -1264.945246 0.061638 BFGS: 27 17:01:57 -1264.945640 0.061566 BFGS: 28 17:01:57 -1264.946005 0.059210 BFGS: 29 17:01:58 -1264.950667 0.052988 BFGS: 30 17:01:58 -1264.955158 0.042313 BFGS: 31 17:02:01 -1264.957226 0.037929 BFGS: 32 17:02:03 -1264.959054 0.037319 BFGS: 33 17:02:05 -1264.961075 0.032543 BFGS: 34 17:02:07 -1264.962053 0.019078 BFGS: 35 17:02:09 -1264.962106 0.018960 BFGS: 36 17:02:10 -1264.962392 0.017178 BFGS: 37 17:02:12 -1264.962420 0.016174 BFGS: 38 17:02:14 -1264.962487 0.015465 BFGS: 39 17:02:14 -1264.962495 0.015159 BFGS: 40 17:02:15 -1264.962572 0.015132 BFGS: 41 17:02:17 -1264.962645 0.015406 BFGS: 42 17:02:17 -1264.962696 0.015920 BFGS: 43 17:02:18 -1264.963878 0.018415 BFGS: 44 17:02:18 -1264.964172 0.022186 BFGS: 45 17:02:20 -1264.964939 0.023083 BFGS: 46 17:02:23 -1264.965854 0.021837 BFGS: 47 17:02:24 -1264.966188 0.018850 BFGS: 48 17:02:27 -1264.967060 0.014370 BFGS: 49 17:02:28 -1264.968243 0.008432 BFGS: 50 17:02:29 -1264.968185 0.001047 BFGS: 51 17:02:31 -1264.968245 0.000451 BFGS: 52 17:02:32 -1264.968250 0.000022 BFGS: 53 17:02:34 -1264.968215 0.000018 BFGS: 54 17:02:36 -1264.968245 0.000011 BFGS: 55 17:02:38 -1264.968247 0.000007 BFGS: 56 17:02:39 -1264.968240 0.000002 BFGS: 57 17:02:41 -1264.968242 0.000001 BFGS: 58 17:02:42 -1264.968248 0.000000 BFGS: 59 17:02:44 -1264.968240 0.000021 BFGS: 60 17:02:45 -1264.968005 0.000082 BFGS: 61 17:02:47 -1264.968239 0.000023 BFGS: 62 17:02:48 -1264.968246 0.000010 BFGS: 63 17:02:48 -1264.968231 0.000006 BFGS: 64 17:02:49 -1264.968229 0.000019 BFGS: 65 17:02:49 -1264.968233 0.000005 BFGS: 66 17:02:50 -1264.968234 0.000016 BFGS: 67 17:02:52 -1264.968241 0.000004 BFGS: 68 17:02:55 -1264.968236 0.000004 BFGS: 69 17:02:58 -1264.968247 0.000003 BFGS: 70 17:02:59 -1264.968022 0.000080 BFGS: 71 17:03:00 -1264.968266 0.000004 BFGS: 72 17:03:02 -1264.968273 0.000003 BFGS: 73 17:03:04 -1264.968268 0.000004 BFGS: 74 17:03:09 -1264.968244 0.000004 BFGS: 75 17:03:11 -1264.968243 0.000016 BFGS: 76 17:03:13 -1264.968246 0.000004 BFGS: 77 17:03:15 -1264.968040 0.000082 BFGS: 78 17:03:17 -1264.968266 0.000003 BFGS: 79 17:03:18 -1264.968249 0.000004 BFGS: 80 17:03:19 -1264.968258 0.000004 BFGS: 81 17:03:20 -1264.968263 0.000003 BFGS: 82 17:03:21 -1264.968268 0.000003 BFGS: 83 17:03:22 -1264.968220 0.000003 BFGS: 84 17:03:24 -1264.968246 0.000004 BFGS: 85 17:03:26 -1264.968242 0.000004 BFGS: 86 17:03:28 -1264.968250 0.000017 BFGS: 87 17:03:31 -1264.968247 0.000007 BFGS: 88 17:03:33 -1264.968248 0.000004 BFGS: 89 17:03:36 -1264.968241 0.000017 BFGS: 90 17:03:39 -1264.968253 0.000004 BFGS: 91 17:03:41 -1264.968244 0.000004 BFGS: 92 17:03:42 -1264.968243 0.000004 BFGS: 93 17:03:43 -1264.968273 0.000004 BFGS: 94 17:03:45 -1264.968248 0.000004 BFGS: 95 17:03:47 -1264.968243 0.000004 BFGS: 96 17:03:48 -1264.968241 0.000017 BFGS: 97 17:03:49 -1264.968252 0.000004 BFGS: 98 17:03:50 -1264.968242 0.000004 BFGS: 99 17:03:51 -1264.968244 0.000004 BFGS: 100 17:03:52 -1264.968241 0.000004 BFGS: 101 17:03:53 -1264.968031 0.000079 BFGS: 102 17:03:54 -1264.968259 0.000004 BFGS: 103 17:03:54 -1264.968241 0.000004 BFGS: 104 17:03:55 -1264.968252 0.000004 BFGS: 105 17:03:56 -1264.968244 0.000004 BFGS: 106 17:03:56 -1264.968252 0.000004 BFGS: 107 17:03:57 -1264.968258 0.000004 BFGS: 108 17:03:57 -1264.968250 0.000017 BFGS: 109 17:03:58 -1264.968229 0.000004 BFGS: 110 17:03:59 -1264.968242 0.000004 BFGS: 111 17:03:59 -1264.968257 0.000004 BFGS: 112 17:03:59 -1264.968036 0.000080 BFGS: 113 17:04:00 -1264.968250 0.000003 BFGS: 114 17:04:00 -1264.968224 0.000004 BFGS: 115 17:04:00 -1264.968257 0.000017 BFGS: 116 17:04:00 -1264.968241 0.000004 BFGS: 117 17:04:01 -1264.968241 0.000004 BFGS: 118 17:04:02 -1264.968047 0.000081 BFGS: 119 17:04:02 -1264.968249 0.000004 BFGS: 120 17:04:03 -1264.968246 0.000017 BFGS: 121 17:04:04 -1264.968025 0.000080 BFGS: 122 17:04:05 -1264.968240 0.000004 BFGS: 123 17:04:05 -1264.968241 0.000004 BFGS: 124 17:04:06 -1264.968258 0.000004 BFGS: 125 17:04:07 -1264.968258 0.000004 BFGS: 126 17:04:08 -1264.968248 0.000017 BFGS: 127 17:04:10 -1264.968246 0.000004 BFGS: 128 17:04:11 -1264.968260 0.000004 BFGS: 129 17:04:12 -1264.968248 0.000004 BFGS: 130 17:04:14 -1264.968240 0.000004 BFGS: 131 17:04:15 -1264.968227 0.000004 BFGS: 132 17:04:17 -1264.968242 0.000004 BFGS: 133 17:04:19 -1264.968245 0.000004 BFGS: 134 17:04:21 -1264.968230 0.000003 BFGS: 135 17:04:25 -1264.968223 0.000003 BFGS: 136 17:04:27 -1264.968224 0.000003 BFGS: 137 17:04:31 -1264.968263 0.000003 BFGS: 138 17:04:33 -1264.968227 0.000003 BFGS: 139 17:04:37 -1264.968223 0.000003 BFGS: 140 17:04:39 -1264.968218 0.000003 BFGS: 141 17:04:41 -1264.968019 0.000080 BFGS: 142 17:04:42 -1264.968232 0.000003 BFGS: 143 17:04:43 -1264.968230 0.000003 BFGS: 144 17:04:46 -1264.968225 0.000019 BFGS: 145 17:04:49 -1264.968259 0.000168 BFGS: 146 17:04:50 -1264.968238 0.000003 BFGS: 147 17:04:52 -1264.968235 0.000019 BFGS: 148 17:04:54 -1264.968236 0.000003 BFGS: 149 17:04:55 -1264.968235 0.000003 BFGS: 150 17:04:55 -1264.968241 0.000003 BFGS: 151 17:04:57 -1264.968238 0.000019 BFGS: 152 17:04:59 -1264.968033 0.000068 BFGS: 153 17:05:02 -1264.968227 0.000003 BFGS: 154 17:05:03 -1264.968238 0.000003 BFGS: 155 17:05:05 -1264.968237 0.000003 BFGS: 156 17:05:07 -1264.968238 0.000003 BFGS: 157 17:05:09 -1264.968236 0.000003 BFGS: 158 17:05:12 -1264.968018 0.000080 BFGS: 159 17:05:15 -1264.968254 0.000003 BFGS: 160 17:05:17 -1264.968242 0.000003 BFGS: 161 17:05:19 -1264.968237 0.000003 BFGS: 162 17:05:22 -1264.968018 0.000079 BFGS: 163 17:05:24 -1264.968247 0.000003 BFGS: 164 17:05:26 -1264.968237 0.000003 BFGS: 165 17:05:27 -1264.968237 0.000003 BFGS: 166 17:05:29 -1264.968235 0.000019 BFGS: 167 17:05:32 -1264.968236 0.000003 BFGS: 168 17:05:35 -1264.968241 0.000003 BFGS: 169 17:05:39 -1264.968236 0.000003 BFGS: 170 17:05:40 -1264.968241 0.000003 BFGS: 171 17:05:41 -1264.968236 0.000003 BFGS: 172 17:05:41 -1264.968241 0.000003 BFGS: 173 17:05:42 -1264.968236 0.000003 BFGS: 174 17:05:43 -1264.968241 0.000003 BFGS: 175 17:05:45 -1264.968237 0.000003 BFGS: 176 17:05:49 -1264.968241 0.000003 BFGS: 177 17:05:51 -1264.968236 0.000003 BFGS: 178 17:05:53 -1264.968236 0.000003 BFGS: 179 17:05:54 -1264.968241 0.000003 BFGS: 180 17:05:56 -1264.968236 0.000003 BFGS: 181 17:05:58 -1264.968236 0.000003 BFGS: 182 17:06:00 -1264.968241 0.000003 BFGS: 183 17:06:01 -1264.968236 0.000003 BFGS: 184 17:06:03 -1264.968236 0.000003 BFGS: 185 17:06:03 -1264.968241 0.000003 BFGS: 186 17:06:05 -1264.968236 0.000003 BFGS: 187 17:06:06 -1264.968236 0.000003 BFGS: 188 17:06:09 -1264.968239 0.000019 BFGS: 189 17:06:11 -1264.968240 0.000019 BFGS: 190 17:06:12 -1264.968228 0.000003 BFGS: 191 17:06:14 -1264.968247 0.000003 BFGS: 192 17:06:15 -1264.968247 0.000003 BFGS: 193 17:06:16 -1264.968243 0.000003 BFGS: 194 17:06:17 -1264.968240 0.000019 BFGS: 195 17:06:20 -1264.968024 0.000079 BFGS: 196 17:06:22 -1264.968240 0.000019 BFGS: 197 17:06:24 -1264.968247 0.000003 BFGS: 198 17:06:26 -1264.968243 0.000003 BFGS: 199 17:06:27 -1264.968021 0.000079 BFGS: 200 17:06:28 -1264.968243 0.000003 BFGS: 201 17:06:30 -1264.968242 0.000003 BFGS: 202 17:06:32 -1264.968242 0.000003 BFGS: 203 17:06:33 -1264.968242 0.000003 BFGS: 204 17:06:34 -1264.968242 0.000003 BFGS: 205 17:06:37 -1264.968241 0.000003 BFGS: 206 17:06:38 -1264.968022 0.000079 BFGS: 207 17:06:39 -1264.968242 0.000003 BFGS: 208 17:06:40 -1264.968242 0.000003 BFGS: 209 17:06:40 -1264.968241 0.000003 BFGS: 210 17:06:41 -1264.968241 0.000003 BFGS: 211 17:06:43 -1264.968241 0.000003 BFGS: 212 17:06:44 -1264.968241 0.000003 BFGS: 213 17:06:47 -1264.968242 0.000003 BFGS: 214 17:06:50 -1264.968241 0.000003 BFGS: 215 17:06:52 -1264.968238 0.000019 BFGS: 216 17:06:55 -1264.968247 0.000003 BFGS: 217 17:06:56 -1264.968242 0.000003 BFGS: 218 17:06:58 -1264.968242 0.000003 BFGS: 219 17:07:00 -1264.968242 0.000003 BFGS: 220 17:07:01 -1264.968241 0.000003 BFGS: 221 17:07:02 -1264.968241 0.000003 BFGS: 222 17:07:05 -1264.968241 0.000003 BFGS: 223 17:07:06 -1264.968241 0.000003 BFGS: 224 17:07:09 -1264.968242 0.000003 BFGS: 225 17:07:09 -1264.968241 0.000003 BFGS: 226 17:07:11 -1264.968236 0.000003 BFGS: 227 17:07:11 -1264.968022 0.000079 BFGS: 228 17:07:13 -1264.968246 0.000003 BFGS: 229 17:07:14 -1264.968241 0.000003 BFGS: 230 17:07:15 -1264.968241 0.000003 BFGS: 231 17:07:16 -1264.968022 0.000079 BFGS: 232 17:07:17 -1264.968242 0.000003 BFGS: 233 17:07:17 -1264.968241 0.000003 BFGS: 234 17:07:18 -1264.968242 0.000003 BFGS: 235 17:07:18 -1264.968241 0.000003 BFGS: 236 17:07:18 -1264.968238 0.000019 BFGS: 237 17:07:18 -1264.968242 0.000003 BFGS: 238 17:07:18 -1264.968242 0.000003 BFGS: 239 17:07:19 -1264.968023 0.000079 BFGS: 240 17:07:19 -1264.968246 0.000003 BFGS: 241 17:07:20 -1264.968240 0.000003 BFGS: 242 17:07:21 -1264.968240 0.000003 BFGS: 243 17:07:21 -1264.968023 0.000079 BFGS: 244 17:07:22 -1264.968245 0.000003 BFGS: 245 17:07:23 -1264.968240 0.000003 BFGS: 246 17:07:24 -1264.968240 0.000003 BFGS: 247 17:07:24 -1264.968246 0.000003 BFGS: 248 17:07:24 -1264.968240 0.000003 BFGS: 249 17:07:25 -1264.968022 0.000079 BFGS: 250 17:07:26 -1264.968246 0.000003 BFGS: 251 17:07:26 -1264.968237 0.000019 BFGS: 252 17:07:27 -1264.968241 0.000003 BFGS: 253 17:07:28 -1264.968244 0.000019 BFGS: 254 17:07:29 -1264.968241 0.000003 BFGS: 255 17:07:29 -1264.968242 0.000003 BFGS: 256 17:07:30 -1264.968245 0.000003 BFGS: 257 17:07:32 -1264.968241 0.000003 BFGS: 258 17:07:35 -1264.968238 0.000019 BFGS: 259 17:07:39 -1264.968246 0.000003 BFGS: 260 17:07:44 -1264.968242 0.000003 BFGS: 261 17:07:46 -1264.968243 0.000019 BFGS: 262 17:07:47 -1264.968022 0.000079 BFGS: 263 17:07:47 -1264.968245 0.000003 BFGS: 264 17:07:49 -1264.968243 0.000019 BFGS: 265 17:07:51 -1264.968241 0.000003 BFGS: 266 17:07:53 -1264.968245 0.000003 BFGS: 267 17:07:54 -1264.968022 0.000079 BFGS: 268 17:07:56 -1264.968245 0.000003 BFGS: 269 17:07:58 -1264.968241 0.000003 BFGS: 270 17:07:59 -1264.968245 0.000003 BFGS: 271 17:08:00 -1264.968241 0.000003 BFGS: 272 17:08:01 -1264.968242 0.000019 BFGS: 273 17:08:02 -1264.968026 0.000079 BFGS: 274 17:08:03 -1264.968245 0.000003 BFGS: 275 17:08:04 -1264.968240 0.000003 BFGS: 276 17:08:05 -1264.968245 0.000003 BFGS: 277 17:08:06 -1264.968241 0.000003 BFGS: 278 17:08:06 -1264.968245 0.000003 BFGS: 279 17:08:07 -1264.968241 0.000003 BFGS: 280 17:08:08 -1264.968245 0.000003 BFGS: 281 17:08:09 -1264.968241 0.000003 BFGS: 282 17:08:09 -1264.968241 0.000003 BFGS: 283 17:08:10 -1264.968242 0.000019 BFGS: 284 17:08:11 -1264.968245 0.000003 BFGS: 285 17:08:12 -1264.968241 0.000003 BFGS: 286 17:08:12 -1264.968246 0.000003 BFGS: 287 17:08:13 -1264.968241 0.000003 BFGS: 288 17:08:14 -1264.968238 0.000019 BFGS: 289 17:08:14 -1264.968245 0.000003 BFGS: 290 17:08:15 -1264.968245 0.000003 BFGS: 291 17:08:15 -1264.968241 0.000003 BFGS: 292 17:08:16 -1264.968241 0.000003 BFGS: 293 17:08:17 -1264.968242 0.000019 BFGS: 294 17:08:17 -1264.968245 0.000003 BFGS: 295 17:08:18 -1264.968241 0.000003 BFGS: 296 17:08:18 -1264.968245 0.000003 BFGS: 297 17:08:19 -1264.968238 0.000019 BFGS: 298 17:08:19 -1264.968245 0.000003 BFGS: 299 17:08:20 -1264.968241 0.000003 BFGS: 300 17:08:20 -1264.968245 0.000003 BFGS: 301 17:08:21 -1264.968240 0.000003 BFGS: 302 17:08:21 -1264.968244 0.000003 BFGS: 303 17:08:22 -1264.968241 0.000003 BFGS: 304 17:08:23 -1264.968245 0.000003 BFGS: 305 17:08:23 -1264.968241 0.000003 BFGS: 306 17:08:24 -1264.968245 0.000003 BFGS: 307 17:08:24 -1264.968241 0.000003 BFGS: 308 17:08:25 -1264.968245 0.000003 BFGS: 309 17:08:25 -1264.968241 0.000003 BFGS: 310 17:08:26 -1264.968245 0.000003 BFGS: 311 17:08:26 -1264.968241 0.000003 BFGS: 312 17:08:27 -1264.968025 0.000079 BFGS: 313 17:08:28 -1264.968245 0.000003 BFGS: 314 17:08:28 -1264.968240 0.000003 BFGS: 315 17:08:29 -1264.968245 0.000003 BFGS: 316 17:08:29 -1264.968240 0.000003 BFGS: 317 17:08:30 -1264.968244 0.000003 BFGS: 318 17:08:30 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17:28:28 -1264.968226 0.000019 BFGS: 1713 17:28:29 -1264.968228 0.000003 BFGS: 1714 17:28:29 -1264.968009 0.000079 BFGS: 1715 17:28:30 -1264.968225 0.000019 BFGS: 1716 17:28:30 -1264.968228 0.000003 BFGS: 1717 17:28:31 -1264.968225 0.000019 BFGS: 1718 17:28:31 -1264.968228 0.000003 BFGS: 1719 17:28:32 -1264.968225 0.000019 BFGS: 1720 17:28:32 -1264.968225 0.000019 BFGS: 1721 17:28:33 -1264.968228 0.000003 BFGS: 1722 17:28:33 -1264.968228 0.000003 BFGS: 1723 17:28:34 -1264.968228 0.000003 BFGS: 1724 17:28:34 -1264.968228 0.000003 BFGS: 1725 17:28:34 -1264.968228 0.000003 BFGS: 1726 17:28:34 -1264.968228 0.000003 BFGS: 1727 17:28:34 -1264.968009 0.000079 BFGS: 1728 17:28:34 -1264.968228 0.000003 BFGS: 1729 17:28:35 -1264.968228 0.000003 BFGS: 1730 17:28:35 -1264.968228 0.000003 BFGS: 1731 17:28:35 -1264.968228 0.000003 BFGS: 1732 17:28:35 -1264.968225 0.000019 BFGS: 1733 17:28:35 -1264.968228 0.000003 BFGS: 1734 17:28:35 -1264.968228 0.000003 BFGS: 1735 17:28:35 -1264.968009 0.000079 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0.000003 BFGS: 1760 17:28:36 -1264.968228 0.000003 BFGS: 1761 17:28:36 -1264.968228 0.000003 BFGS: 1762 17:28:36 -1264.968228 0.000003 BFGS: 1763 17:28:37 -1264.968228 0.000003 BFGS: 1764 17:28:37 -1264.968228 0.000003 BFGS: 1765 17:28:37 -1264.968228 0.000003 BFGS: 1766 17:28:37 -1264.968226 0.000019 BFGS: 1767 17:28:37 -1264.968225 0.000019 BFGS: 1768 17:28:37 -1264.968228 0.000003 BFGS: 1769 17:28:37 -1264.968228 0.000003 BFGS: 1770 17:28:37 -1264.968228 0.000003 BFGS: 1771 17:28:37 -1264.968228 0.000003 BFGS: 1772 17:28:37 -1264.968228 0.000003 BFGS: 1773 17:28:37 -1264.968228 0.000003 BFGS: 1774 17:28:37 -1264.968228 0.000003 BFGS: 1775 17:28:37 -1264.968228 0.000003 BFGS: 1776 17:28:37 -1264.968228 0.000003 BFGS: 1777 17:28:37 -1264.968228 0.000003 BFGS: 1778 17:28:37 -1264.968226 0.000019 BFGS: 1779 17:28:37 -1264.968228 0.000003 BFGS: 1780 17:28:37 -1264.968225 0.000019 BFGS: 1781 17:28:37 -1264.968228 0.000003 BFGS: 1782 17:28:37 -1264.968228 0.000003 BFGS: 1783 17:28:38 -1264.968228 0.000003 BFGS: 1784 17:28:39 -1264.968225 0.000019 BFGS: 1785 17:28:40 -1264.968228 0.000003 BFGS: 1786 17:28:41 -1264.968228 0.000003 BFGS: 1787 17:28:41 -1264.968009 0.000079 BFGS: 1788 17:28:42 -1264.968228 0.000003 BFGS: 1789 17:28:44 -1264.968228 0.000003 BFGS: 1790 17:28:46 -1264.968225 0.000019 BFGS: 1791 17:28:48 -1264.968228 0.000003 BFGS: 1792 17:28:50 -1264.968015 0.000081 BFGS: 1793 17:28:51 -1264.968228 0.000003 BFGS: 1794 17:28:53 -1264.968228 0.000003 BFGS: 1795 17:28:54 -1264.968225 0.000019 BFGS: 1796 17:28:56 -1264.968228 0.000003 BFGS: 1797 17:28:58 -1264.968228 0.000003 BFGS: 1798 17:29:01 -1264.968227 0.000003 BFGS: 1799 17:29:04 -1264.968228 0.000003 BFGS: 1800 17:29:06 -1264.968228 0.000003 BFGS: 1801 17:29:07 -1264.968228 0.000003 BFGS: 1802 17:29:09 -1264.968228 0.000003 BFGS: 1803 17:29:11 -1264.968228 0.000003 BFGS: 1804 17:29:13 -1264.968228 0.000003 BFGS: 1805 17:29:16 -1264.968228 0.000003 BFGS: 1806 17:29:18 -1264.968228 0.000003 BFGS: 1807 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0.000019 BFGS: 1855 17:30:36 -1264.968009 0.000079 BFGS: 1856 17:30:38 -1264.968228 0.000003 BFGS: 1857 17:30:40 -1264.968228 0.000003 BFGS: 1858 17:30:41 -1264.968228 0.000003 BFGS: 1859 17:30:42 -1264.968228 0.000003 BFGS: 1860 17:30:44 -1264.968228 0.000003 BFGS: 1861 17:30:46 -1264.968228 0.000003 BFGS: 1862 17:30:48 -1264.968009 0.000079 BFGS: 1863 17:30:50 -1264.968228 0.000003 BFGS: 1864 17:30:51 -1264.968228 0.000003 BFGS: 1865 17:30:52 -1264.968009 0.000079 BFGS: 1866 17:30:53 -1264.968226 0.000019 BFGS: 1867 17:30:53 -1264.968228 0.000003 BFGS: 1868 17:30:54 -1264.968228 0.000003 BFGS: 1869 17:30:56 -1264.968228 0.000003 BFGS: 1870 17:30:57 -1264.968226 0.000019 BFGS: 1871 17:30:58 -1264.968228 0.000003 BFGS: 1872 17:30:59 -1264.968228 0.000003 BFGS: 1873 17:31:00 -1264.968228 0.000003 BFGS: 1874 17:31:02 -1264.968009 0.000079 BFGS: 1875 17:31:03 -1264.968228 0.000003 BFGS: 1876 17:31:04 -1264.968228 0.000003 BFGS: 1877 17:31:05 -1264.968228 0.000003 BFGS: 1878 17:31:06 -1264.968226 0.000019 BFGS: 1879 17:31:07 -1264.968228 0.000003 BFGS: 1880 17:31:08 -1264.968228 0.000003 BFGS: 1881 17:31:08 -1264.968009 0.000079 BFGS: 1882 17:31:09 -1264.968228 0.000003 BFGS: 1883 17:31:09 -1264.968226 0.000019 BFGS: 1884 17:31:10 -1264.968009 0.000079 BFGS: 1885 17:31:11 -1264.968228 0.000003 BFGS: 1886 17:31:13 -1264.968228 0.000003 BFGS: 1887 17:31:15 -1264.968228 0.000003 BFGS: 1888 17:31:17 -1264.968228 0.000003 BFGS: 1889 17:31:20 -1264.968228 0.000003 BFGS: 1890 17:31:21 -1264.968228 0.000003 BFGS: 1891 17:31:24 -1264.968228 0.000003 BFGS: 1892 17:31:27 -1264.968228 0.000003 BFGS: 1893 17:31:29 -1264.968228 0.000003 BFGS: 1894 17:31:31 -1264.968226 0.000019 BFGS: 1895 17:31:33 -1264.968225 0.000019 BFGS: 1896 17:31:34 -1264.968228 0.000003 BFGS: 1897 17:31:36 -1264.968228 0.000003 BFGS: 1898 17:31:38 -1264.968228 0.000003 BFGS: 1899 17:31:38 -1264.968225 0.000019 BFGS: 1900 17:31:39 -1264.968228 0.000003 BFGS: 1901 17:31:40 -1264.968228 0.000003 BFGS: 1902 17:31:41 -1264.968228 0.000003 BFGS: 1903 17:31:42 -1264.968228 0.000003 BFGS: 1904 17:31:42 -1264.968225 0.000019 BFGS: 1905 17:31:43 -1264.968228 0.000003 BFGS: 1906 17:31:44 -1264.968228 0.000003 BFGS: 1907 17:31:44 -1264.968228 0.000003 BFGS: 1908 17:31:45 -1264.968228 0.000003 BFGS: 1909 17:31:46 -1264.968228 0.000003 BFGS: 1910 17:31:47 -1264.968228 0.000003 BFGS: 1911 17:31:47 -1264.968228 0.000003 BFGS: 1912 17:31:48 -1264.968009 0.000079 BFGS: 1913 17:31:49 -1264.968228 0.000003 BFGS: 1914 17:31:50 -1264.968226 0.000019 BFGS: 1915 17:31:51 -1264.968228 0.000003 BFGS: 1916 17:31:51 -1264.968228 0.000003 BFGS: 1917 17:31:52 -1264.968228 0.000003 BFGS: 1918 17:31:52 -1264.968228 0.000003 BFGS: 1919 17:31:52 -1264.968009 0.000079 BFGS: 1920 17:31:53 -1264.968228 0.000003 BFGS: 1921 17:31:54 -1264.968226 0.000019 BFGS: 1922 17:31:54 -1264.968228 0.000003 BFGS: 1923 17:31:55 -1264.968009 0.000079 BFGS: 1924 17:31:57 -1264.968228 0.000003 BFGS: 1925 17:31:59 -1264.968228 0.000003 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0.000019 BFGS: 1950 17:32:42 -1264.968228 0.000003 BFGS: 1951 17:32:44 -1264.968009 0.000079 BFGS: 1952 17:32:46 -1264.968225 0.000019 BFGS: 1953 17:32:47 -1264.968228 0.000003 BFGS: 1954 17:32:49 -1264.968228 0.000003 BFGS: 1955 17:32:50 -1264.968225 0.000019 BFGS: 1956 17:32:52 -1264.968009 0.000079 BFGS: 1957 17:32:53 -1264.968228 0.000003 BFGS: 1958 17:32:55 -1264.968228 0.000003 BFGS: 1959 17:32:57 -1264.968009 0.000079 BFGS: 1960 17:32:58 -1264.968228 0.000003 BFGS: 1961 17:32:59 -1264.968225 0.000019 BFGS: 1962 17:33:00 -1264.968228 0.000003 BFGS: 1963 17:33:01 -1264.968009 0.000079 BFGS: 1964 17:33:01 -1264.968228 0.000003 BFGS: 1965 17:33:02 -1264.968228 0.000003 BFGS: 1966 17:33:02 -1264.968228 0.000003 BFGS: 1967 17:33:03 -1264.968226 0.000019 BFGS: 1968 17:33:04 -1264.968228 0.000003 BFGS: 1969 17:33:04 -1264.968228 0.000003 BFGS: 1970 17:33:05 -1264.968228 0.000003 BFGS: 1971 17:33:06 -1264.968228 0.000003 BFGS: 1972 17:33:06 -1264.968228 0.000003 BFGS: 1973 17:33:07 -1264.968226 0.000019 BFGS: 1974 17:33:07 -1264.968225 0.000019 BFGS: 1975 17:33:08 -1264.968228 0.000003 BFGS: 1976 17:33:09 -1264.968228 0.000003 BFGS: 1977 17:33:09 -1264.968228 0.000003 BFGS: 1978 17:33:10 -1264.968228 0.000003 BFGS: 1979 17:33:10 -1264.968228 0.000003 BFGS: 1980 17:33:11 -1264.968228 0.000003 BFGS: 1981 17:33:12 -1264.968228 0.000003 BFGS: 1982 17:33:12 -1264.968015 0.000081 BFGS: 1983 17:33:14 -1264.968227 0.000003 BFGS: 1984 17:33:14 -1264.968227 0.000003 BFGS: 1985 17:33:15 -1264.968227 0.000003 BFGS: 1986 17:33:16 -1264.968227 0.000003 BFGS: 1987 17:33:17 -1264.968227 0.000003 BFGS: 1988 17:33:18 -1264.968225 0.000019 BFGS: 1989 17:33:19 -1264.968227 0.000003 BFGS: 1990 17:33:20 -1264.968228 0.000003 BFGS: 1991 17:33:20 -1264.968225 0.000019 BFGS: 1992 17:33:22 -1264.968228 0.000003 BFGS: 1993 17:33:24 -1264.968228 0.000003 BFGS: 1994 17:33:26 -1264.968228 0.000003 BFGS: 1995 17:33:27 -1264.968228 0.000003 BFGS: 1996 17:33:28 -1264.968228 0.000003 BFGS: 1997 17:33:29 -1264.968228 0.000003 BFGS: 1998 17:33:30 -1264.968228 0.000003 BFGS: 1999 17:33:31 -1264.968228 0.000003 BFGS: 2000 17:33:31 -1264.968228 0.000003 BFGS: 2001 17:33:32 -1264.968228 0.000003 BFGS: 2002 17:33:33 -1264.968228 0.000003 BFGS: 2003 17:33:34 -1264.968228 0.000003 BFGS: 2004 17:33:34 -1264.968228 0.000003 BFGS: 2005 17:33:35 -1264.968226 0.000019 BFGS: 2006 17:33:36 -1264.968009 0.000079 BFGS: 2007 17:33:36 -1264.968225 0.000019 BFGS: 2008 17:33:37 -1264.968228 0.000003 BFGS: 2009 17:33:38 -1264.968225 0.000019 BFGS: 2010 17:33:38 -1264.968228 0.000003 BFGS: 2011 17:33:39 -1264.968228 0.000003 BFGS: 2012 17:33:40 -1264.968228 0.000003 BFGS: 2013 17:33:41 -1264.968228 0.000003 BFGS: 2014 17:33:42 -1264.968228 0.000003 BFGS: 2015 17:33:42 -1264.968009 0.000079 BFGS: 2016 17:33:43 -1264.968228 0.000003 BFGS: 2017 17:33:44 -1264.968228 0.000003 BFGS: 2018 17:33:44 -1264.968226 0.000019 BFGS: 2019 17:33:45 -1264.968228 0.000003 BFGS: 2020 17:33:46 -1264.968228 0.000003 BFGS: 2021 17:33:47 -1264.968228 0.000003 BFGS: 2022 17:33:48 -1264.968228 0.000003 BFGS: 2023 17:33:49 -1264.968228 0.000003 BFGS: 2024 17:33:49 -1264.968228 0.000003 BFGS: 2025 17:33:51 -1264.968009 0.000079 BFGS: 2026 17:33:52 -1264.968009 0.000079 BFGS: 2027 17:33:54 -1264.968228 0.000003 BFGS: 2028 17:33:57 -1264.968228 0.000003 BFGS: 2029 17:34:00 -1264.968228 0.000003 BFGS: 2030 17:34:02 -1264.968228 0.000003 BFGS: 2031 17:34:04 -1264.968228 0.000003 BFGS: 2032 17:34:07 -1264.968226 0.000019 BFGS: 2033 17:34:09 -1264.968228 0.000003 BFGS: 2034 17:34:11 -1264.968228 0.000003 BFGS: 2035 17:34:13 -1264.968228 0.000003 BFGS: 2036 17:34:16 -1264.968226 0.000019 BFGS: 2037 17:34:18 -1264.968228 0.000003 BFGS: 2038 17:34:21 -1264.968228 0.000003 BFGS: 2039 17:34:22 -1264.968228 0.000003 BFGS: 2040 17:34:23 -1264.968228 0.000003 BFGS: 2041 17:34:24 -1264.968226 0.000019 BFGS: 2042 17:34:25 -1264.968228 0.000003 BFGS: 2043 17:34:26 -1264.968228 0.000003 BFGS: 2044 17:34:27 -1264.968228 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19:08:38 -1264.968223 0.000003 BFGS: 9693 19:08:39 -1264.968225 0.000019 BFGS: 9694 19:08:39 -1264.968220 0.000019 BFGS: 9695 19:08:40 -1264.968218 0.000019 BFGS: 9696 19:08:40 -1264.968221 0.000003 BFGS: 9697 19:08:41 -1264.968226 0.000003 BFGS: 9698 19:08:41 -1264.968226 0.000003 BFGS: 9699 19:08:42 -1264.968008 0.000079 BFGS: 9700 19:08:42 -1264.968228 0.000003 BFGS: 9701 19:08:43 -1264.968228 0.000003 BFGS: 9702 19:08:43 -1264.968225 0.000019 BFGS: 9703 19:08:44 -1264.968221 0.000003 BFGS: 9704 19:08:44 -1264.968227 0.000003 BFGS: 9705 19:08:45 -1264.968008 0.000079 BFGS: 9706 19:08:45 -1264.968228 0.000003 BFGS: 9707 19:08:46 -1264.968008 0.000079 BFGS: 9708 19:08:47 -1264.968228 0.000003 BFGS: 9709 19:08:47 -1264.968223 0.000003 BFGS: 9710 19:08:48 -1264.968228 0.000003 BFGS: 9711 19:08:48 -1264.968228 0.000003 BFGS: 9712 19:08:49 -1264.968228 0.000003 BFGS: 9713 19:08:49 -1264.968223 0.000003 BFGS: 9714 19:08:49 -1264.968228 0.000003 BFGS: 9715 19:08:50 -1264.968228 0.000003 BFGS: 9716 19:08:50 -1264.968228 0.000003 BFGS: 9717 19:08:51 -1264.968223 0.000003 BFGS: 9718 19:08:51 -1264.968228 0.000003 BFGS: 9719 19:08:52 -1264.968228 0.000003 BFGS: 9720 19:08:52 -1264.968009 0.000079 BFGS: 9721 19:08:53 -1264.968009 0.000079 BFGS: 9722 19:08:53 -1264.968228 0.000003 BFGS: 9723 19:08:54 -1264.968223 0.000003 BFGS: 9724 19:08:54 -1264.968228 0.000003 BFGS: 9725 19:08:55 -1264.968228 0.000003 BFGS: 9726 19:08:55 -1264.968228 0.000003 BFGS: 9727 19:08:56 -1264.968223 0.000003 BFGS: 9728 19:08:56 -1264.968009 0.000079 BFGS: 9729 19:08:57 -1264.968228 0.000003 BFGS: 9730 19:08:57 -1264.968228 0.000003 BFGS: 9731 19:08:58 -1264.968220 0.000019 BFGS: 9732 19:08:58 -1264.968223 0.000003 BFGS: 9733 19:08:59 -1264.968228 0.000003 BFGS: 9734 19:08:59 -1264.968228 0.000003 BFGS: 9735 19:09:00 -1264.968223 0.000003 BFGS: 9736 19:09:00 -1264.968228 0.000003 BFGS: 9737 19:09:01 -1264.968228 0.000003 BFGS: 9738 19:09:01 -1264.968220 0.000019 BFGS: 9739 19:09:02 -1264.968220 0.000019 BFGS: 9740 19:09:03 -1264.968220 0.000019 BFGS: 9741 19:09:03 -1264.968222 0.000003 BFGS: 9742 19:09:04 -1264.968006 0.000079 BFGS: 9743 19:09:04 -1264.968008 0.000079 BFGS: 9744 19:09:05 -1264.968228 0.000003 BFGS: 9745 19:09:05 -1264.968228 0.000003 BFGS: 9746 19:09:06 -1264.968223 0.000003 BFGS: 9747 19:09:06 -1264.968228 0.000003 BFGS: 9748 19:09:07 -1264.968225 0.000019 BFGS: 9749 19:09:07 -1264.968221 0.000003 BFGS: 9750 19:09:08 -1264.968008 0.000079 BFGS: 9751 19:09:08 -1264.968228 0.000003 BFGS: 9752 19:09:09 -1264.968223 0.000003 BFGS: 9753 19:09:09 -1264.968228 0.000003 BFGS: 9754 19:09:09 -1264.968008 0.000079 BFGS: 9755 19:09:10 -1264.968014 0.000081 BFGS: 9756 19:09:11 -1264.968225 0.000019 BFGS: 9757 19:09:11 -1264.968228 0.000003 BFGS: 9758 19:09:11 -1264.968008 0.000079 BFGS: 9759 19:09:12 -1264.968228 0.000003 BFGS: 9760 19:09:13 -1264.968225 0.000019 BFGS: 9761 19:09:13 -1264.968221 0.000003 BFGS: 9762 19:09:14 -1264.968223 0.000019 BFGS: 9763 19:09:14 -1264.968221 0.000003 BFGS: 9764 19:09:15 -1264.968226 0.000003 BFGS: 9765 19:09:15 -1264.968228 0.000003 BFGS: 9766 19:09:16 -1264.968228 0.000003 BFGS: 9767 19:09:16 -1264.968008 0.000079 BFGS: 9768 19:09:17 -1264.968228 0.000003 BFGS: 9769 19:09:17 -1264.968228 0.000003 BFGS: 9770 19:09:18 -1264.968228 0.000003 BFGS: 9771 19:09:18 -1264.968228 0.000003 BFGS: 9772 19:09:19 -1264.968223 0.000003 BFGS: 9773 19:09:19 -1264.968228 0.000003 BFGS: 9774 19:09:20 -1264.968228 0.000003 BFGS: 9775 19:09:20 -1264.968228 0.000003 BFGS: 9776 19:09:21 -1264.968228 0.000003 BFGS: 9777 19:09:21 -1264.968004 0.000079 BFGS: 9778 19:09:22 -1264.968228 0.000003 BFGS: 9779 19:09:22 -1264.968228 0.000003 BFGS: 9780 19:09:23 -1264.968225 0.000019 BFGS: 9781 19:09:23 -1264.968220 0.000019 BFGS: 9782 19:09:24 -1264.968221 0.000003 BFGS: 9783 19:09:24 -1264.968228 0.000003 BFGS: 9784 19:09:25 -1264.968225 0.000019 BFGS: 9785 19:09:25 -1264.968008 0.000081 BFGS: 9786 19:09:26 -1264.968228 0.000003 BFGS: 9787 19:09:26 -1264.968225 0.000019 BFGS: 9788 19:09:27 -1264.968226 0.000003 BFGS: 9789 19:09:27 -1264.968226 0.000003 BFGS: 9790 19:09:28 -1264.968228 0.000003 BFGS: 9791 19:09:28 -1264.968228 0.000003 BFGS: 9792 19:09:29 -1264.968225 0.000019 BFGS: 9793 19:09:29 -1264.968226 0.000003 BFGS: 9794 19:09:30 -1264.968228 0.000003 BFGS: 9795 19:09:31 -1264.968225 0.000019 BFGS: 9796 19:09:32 -1264.968227 0.000003 BFGS: 9797 19:09:33 -1264.968227 0.000003 BFGS: 9798 19:09:34 -1264.968228 0.000003 BFGS: 9799 19:09:35 -1264.968228 0.000003 BFGS: 9800 19:09:36 -1264.968228 0.000003 BFGS: 9801 19:09:37 -1264.968228 0.000003 BFGS: 9802 19:09:38 -1264.968009 0.000079 BFGS: 9803 19:09:39 -1264.968228 0.000003 BFGS: 9804 19:09:40 -1264.968228 0.000003 BFGS: 9805 19:09:41 -1264.968228 0.000003 BFGS: 9806 19:09:42 -1264.968228 0.000003 BFGS: 9807 19:09:43 -1264.968228 0.000003 BFGS: 9808 19:09:44 -1264.968009 0.000079 BFGS: 9809 19:09:45 -1264.968228 0.000003 BFGS: 9810 19:09:45 -1264.968228 0.000003 BFGS: 9811 19:09:46 -1264.968228 0.000003 BFGS: 9812 19:09:47 -1264.968228 0.000003 BFGS: 9813 19:09:48 -1264.968228 0.000003 BFGS: 9814 19:09:48 -1264.968226 0.000019 BFGS: 9815 19:09:49 -1264.968225 0.000019 BFGS: 9816 19:09:50 -1264.968228 0.000003 BFGS: 9817 19:09:51 -1264.968228 0.000003 BFGS: 9818 19:09:51 -1264.968228 0.000003 BFGS: 9819 19:09:53 -1264.968228 0.000003 BFGS: 9820 19:09:54 -1264.968228 0.000003 BFGS: 9821 19:09:55 -1264.968228 0.000003 BFGS: 9822 19:09:56 -1264.968228 0.000003 BFGS: 9823 19:09:57 -1264.968225 0.000019 BFGS: 9824 19:09:58 -1264.968228 0.000003 BFGS: 9825 19:09:58 -1264.968228 0.000003 BFGS: 9826 19:09:59 -1264.968228 0.000003 BFGS: 9827 19:10:00 -1264.968228 0.000003 BFGS: 9828 19:10:01 -1264.968228 0.000003 BFGS: 9829 19:10:02 -1264.968228 0.000003 BFGS: 9830 19:10:03 -1264.968228 0.000003 BFGS: 9831 19:10:04 -1264.968228 0.000003 BFGS: 9832 19:10:05 -1264.968228 0.000003 BFGS: 9833 19:10:06 -1264.968228 0.000003 BFGS: 9834 19:10:06 -1264.968228 0.000003 BFGS: 9835 19:10:07 -1264.968228 0.000003 BFGS: 9836 19:10:08 -1264.968228 0.000003 BFGS: 9837 19:10:08 -1264.968228 0.000003 BFGS: 9838 19:10:09 -1264.968228 0.000003 BFGS: 9839 19:10:09 -1264.968228 0.000003 BFGS: 9840 19:10:10 -1264.968228 0.000003 BFGS: 9841 19:10:11 -1264.968009 0.000079 BFGS: 9842 19:10:12 -1264.968228 0.000003 BFGS: 9843 19:10:12 -1264.968228 0.000003 BFGS: 9844 19:10:13 -1264.968228 0.000003 BFGS: 9845 19:10:13 -1264.968226 0.000019 BFGS: 9846 19:10:14 -1264.968009 0.000079 BFGS: 9847 19:10:14 -1264.968228 0.000003 BFGS: 9848 19:10:15 -1264.968228 0.000003 BFGS: 9849 19:10:16 -1264.968228 0.000003 BFGS: 9850 19:10:16 -1264.968226 0.000019 BFGS: 9851 19:10:16 -1264.968225 0.000019 BFGS: 9852 19:10:17 -1264.968003 0.000079 BFGS: 9853 19:10:17 -1264.968228 0.000003 BFGS: 9854 19:10:18 -1264.968228 0.000003 BFGS: 9855 19:10:18 -1264.968228 0.000003 BFGS: 9856 19:10:19 -1264.968228 0.000003 BFGS: 9857 19:10:19 -1264.968228 0.000003 BFGS: 9858 19:10:20 -1264.968223 0.000003 BFGS: 9859 19:10:20 -1264.968008 0.000079 BFGS: 9860 19:10:21 -1264.968008 0.000079 BFGS: 9861 19:10:21 -1264.968228 0.000003 BFGS: 9862 19:10:22 -1264.968228 0.000003 BFGS: 9863 19:10:22 -1264.968228 0.000003 BFGS: 9864 19:10:23 -1264.968220 0.000019 BFGS: 9865 19:10:23 -1264.968223 0.000003 BFGS: 9866 19:10:24 -1264.968228 0.000003 BFGS: 9867 19:10:24 -1264.968228 0.000003 BFGS: 9868 19:10:25 -1264.968223 0.000003 BFGS: 9869 19:10:25 -1264.968228 0.000003 BFGS: 9870 19:10:26 -1264.968228 0.000003 BFGS: 9871 19:10:26 -1264.968228 0.000003 BFGS: 9872 19:10:27 -1264.968220 0.000019 BFGS: 9873 19:10:27 -1264.968223 0.000003 BFGS: 9874 19:10:28 -1264.968228 0.000003 BFGS: 9875 19:10:28 -1264.968008 0.000079 BFGS: 9876 19:10:29 -1264.968014 0.000081 BFGS: 9877 19:10:30 -1264.968228 0.000003 BFGS: 9878 19:10:30 -1264.968228 0.000003 BFGS: 9879 19:10:31 -1264.968228 0.000003 BFGS: 9880 19:10:31 -1264.968228 0.000003 BFGS: 9881 19:10:32 -1264.968228 0.000003 BFGS: 9882 19:10:32 -1264.968009 0.000079 BFGS: 9883 19:10:33 -1264.968228 0.000003 BFGS: 9884 19:10:33 -1264.968228 0.000003 BFGS: 9885 19:10:34 -1264.968228 0.000003 BFGS: 9886 19:10:34 -1264.968226 0.000019 BFGS: 9887 19:10:35 -1264.968228 0.000003 BFGS: 9888 19:10:35 -1264.968226 0.000019 BFGS: 9889 19:10:36 -1264.968228 0.000003 BFGS: 9890 19:10:36 -1264.968228 0.000003 BFGS: 9891 19:10:37 -1264.968228 0.000003 BFGS: 9892 19:10:37 -1264.968228 0.000003 BFGS: 9893 19:10:38 -1264.968228 0.000003 BFGS: 9894 19:10:38 -1264.968228 0.000003 BFGS: 9895 19:10:39 -1264.968220 0.000019 BFGS: 9896 19:10:39 -1264.968221 0.000003 BFGS: 9897 19:10:40 -1264.968227 0.000003 BFGS: 9898 19:10:40 -1264.968228 0.000003 BFGS: 9899 19:10:41 -1264.968228 0.000003 BFGS: 9900 19:10:41 -1264.968228 0.000003 BFGS: 9901 19:10:42 -1264.968228 0.000003 BFGS: 9902 19:10:42 -1264.968228 0.000003 BFGS: 9903 19:10:43 -1264.968223 0.000003 BFGS: 9904 19:10:43 -1264.968228 0.000003 BFGS: 9905 19:10:44 -1264.968228 0.000003 BFGS: 9906 19:10:44 -1264.968228 0.000003 BFGS: 9907 19:10:45 -1264.968228 0.000003 BFGS: 9908 19:10:45 -1264.968223 0.000003 BFGS: 9909 19:10:46 -1264.968228 0.000003 BFGS: 9910 19:10:46 -1264.968228 0.000003 BFGS: 9911 19:10:47 -1264.968228 0.000003 BFGS: 9912 19:10:47 -1264.968015 0.000081 BFGS: 9913 19:10:48 -1264.968226 0.000019 BFGS: 9914 19:10:48 -1264.968228 0.000003 BFGS: 9915 19:10:49 -1264.968009 0.000079 BFGS: 9916 19:10:49 -1264.968228 0.000003 BFGS: 9917 19:10:50 -1264.968228 0.000003 BFGS: 9918 19:10:50 -1264.968228 0.000003 BFGS: 9919 19:10:51 -1264.968228 0.000003 BFGS: 9920 19:10:51 -1264.968228 0.000003 BFGS: 9921 19:10:52 -1264.968228 0.000003 BFGS: 9922 19:10:52 -1264.968228 0.000003 BFGS: 9923 19:10:53 -1264.968009 0.000079 BFGS: 9924 19:10:53 -1264.968226 0.000019 BFGS: 9925 19:10:54 -1264.968228 0.000003 BFGS: 9926 19:10:54 -1264.968228 0.000003 BFGS: 9927 19:10:55 -1264.968228 0.000003 BFGS: 9928 19:10:55 -1264.968228 0.000003 BFGS: 9929 19:10:56 -1264.968228 0.000003 BFGS: 9930 19:10:56 -1264.968228 0.000003 BFGS: 9931 19:10:57 -1264.968228 0.000003 BFGS: 9932 19:10:57 -1264.968228 0.000003 BFGS: 9933 19:10:58 -1264.968228 0.000003 BFGS: 9934 19:10:58 -1264.968228 0.000003 BFGS: 9935 19:10:59 -1264.968228 0.000003 BFGS: 9936 19:10:59 -1264.968228 0.000003 BFGS: 9937 19:11:00 -1264.968228 0.000003 BFGS: 9938 19:11:00 -1264.968228 0.000003 BFGS: 9939 19:11:01 -1264.968228 0.000003 BFGS: 9940 19:11:01 -1264.968226 0.000019 BFGS: 9941 19:11:02 -1264.968228 0.000003 BFGS: 9942 19:11:02 -1264.968228 0.000003 BFGS: 9943 19:11:03 -1264.968228 0.000003 BFGS: 9944 19:11:03 -1264.968228 0.000003 BFGS: 9945 19:11:04 -1264.968228 0.000003 BFGS: 9946 19:11:04 -1264.968009 0.000079 BFGS: 9947 19:11:05 -1264.968228 0.000003 BFGS: 9948 19:11:05 -1264.968228 0.000003 BFGS: 9949 19:11:06 -1264.968228 0.000003 BFGS: 9950 19:11:07 -1264.968228 0.000003 BFGS: 9951 19:11:07 -1264.968228 0.000003 BFGS: 9952 19:11:08 -1264.968228 0.000003 BFGS: 9953 19:11:08 -1264.968009 0.000079 BFGS: 9954 19:11:09 -1264.968228 0.000003 BFGS: 9955 19:11:09 -1264.968226 0.000019 BFGS: 9956 19:11:10 -1264.968228 0.000003 BFGS: 9957 19:11:10 -1264.968228 0.000003 BFGS: 9958 19:11:11 -1264.968228 0.000003 BFGS: 9959 19:11:12 -1264.968228 0.000003 BFGS: 9960 19:11:12 -1264.968228 0.000003 BFGS: 9961 19:11:13 -1264.968228 0.000003 BFGS: 9962 19:11:13 -1264.968228 0.000003 BFGS: 9963 19:11:14 -1264.968228 0.000003 BFGS: 9964 19:11:14 -1264.968228 0.000003 BFGS: 9965 19:11:15 -1264.968009 0.000079 BFGS: 9966 19:11:15 -1264.968228 0.000003 BFGS: 9967 19:11:16 -1264.968228 0.000003 BFGS: 9968 19:11:16 -1264.968228 0.000003 BFGS: 9969 19:11:17 -1264.968228 0.000003 BFGS: 9970 19:11:18 -1264.968228 0.000003 BFGS: 9971 19:11:18 -1264.968228 0.000003 BFGS: 9972 19:11:19 -1264.968228 0.000003 BFGS: 9973 19:11:19 -1264.968228 0.000003 BFGS: 9974 19:11:20 -1264.968228 0.000003 BFGS: 9975 19:11:21 -1264.968226 0.000019 BFGS: 9976 19:11:21 -1264.968228 0.000003 BFGS: 9977 19:11:22 -1264.968228 0.000003 BFGS: 9978 19:11:22 -1264.968228 0.000003 BFGS: 9979 19:11:23 -1264.968228 0.000003 BFGS: 9980 19:11:24 -1264.968228 0.000003 BFGS: 9981 19:11:24 -1264.968228 0.000003 BFGS: 9982 19:11:25 -1264.968228 0.000003 BFGS: 9983 19:11:26 -1264.968015 0.000081 BFGS: 9984 19:11:27 -1264.968228 0.000003 BFGS: 9985 19:11:28 -1264.968228 0.000003 BFGS: 9986 19:11:29 -1264.968228 0.000003 BFGS: 9987 19:11:31 -1264.968228 0.000003 BFGS: 9988 19:11:32 -1264.968228 0.000003 BFGS: 9989 19:11:33 -1264.968009 0.000079 BFGS: 9990 19:11:33 -1264.968228 0.000003 BFGS: 9991 19:11:34 -1264.968009 0.000079 BFGS: 9992 19:11:35 -1264.968228 0.000003 BFGS: 9993 19:11:36 -1264.968228 0.000003 BFGS: 9994 19:11:36 -1264.968228 0.000003 BFGS: 9995 19:11:37 -1264.968228 0.000003 BFGS: 9996 19:11:37 -1264.968228 0.000003 BFGS: 9997 19:11:38 -1264.968228 0.000003 BFGS: 9998 19:11:38 -1264.968228 0.000003 BFGS: 9999 19:11:38 -1264.968228 0.000003 BFGS: 10000 19:11:38 -1264.968228 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.5552359168624015e-06 eV/Angstrom Maximum stress component: 6.374973714101469e-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] [5.06143205e-02 1.06050945e-32 0.00000000e+00] [9.49385679e-01 3.32235662e-31 7.95516641e-17] [1.99385679e-01 2.50000000e-01 2.50000000e-01] [3.00614321e-01 2.50000000e-01 2.50000000e-01] [5.06143205e-02 5.00000000e-01 5.00000000e-01] [9.49385679e-01 5.00000000e-01 5.00000000e-01] [1.99385679e-01 7.50000000e-01 7.50000000e-01] [3.00614321e-01 7.50000000e-01 7.50000000e-01] [5.50614321e-01 2.59820587e-31 5.00000000e-01] [4.49385679e-01 1.83087734e-32 5.00000000e-01] [6.99385679e-01 2.50000000e-01 7.50000000e-01] [8.00614321e-01 2.50000000e-01 7.50000000e-01] [5.50614321e-01 5.00000000e-01 0.00000000e+00] [4.49385679e-01 5.00000000e-01 7.95516641e-17] [6.99385679e-01 7.50000000e-01 2.50000000e-01] [8.00614321e-01 7.50000000e-01 2.50000000e-01] [6.62636235e-01 3.17962499e-31 7.95516641e-17] [3.37363765e-01 9.26285206e-32 1.34948823e-30] [5.87363765e-01 2.50000000e-01 2.50000000e-01] [9.12636235e-01 2.50000000e-01 2.50000000e-01] [6.62636235e-01 5.00000000e-01 5.00000000e-01] [3.37363765e-01 5.00000000e-01 5.00000000e-01] [5.87363765e-01 7.50000000e-01 7.50000000e-01] [9.12636235e-01 7.50000000e-01 7.50000000e-01] [1.62636235e-01 0.00000000e+00 5.00000000e-01] [8.37363765e-01 9.31178625e-31 5.00000000e-01] [8.73637652e-02 2.50000000e-01 7.50000000e-01] [4.12636235e-01 2.50000000e-01 7.50000000e-01] [1.62636235e-01 5.00000000e-01 7.95516641e-17] [8.37363765e-01 5.00000000e-01 0.00000000e+00] [8.73637652e-02 7.50000000e-01 2.50000000e-01] [4.12636235e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.87086091e-01 1.58850149e-31] [1.00000000e+00 2.12913909e-01 7.95516641e-17] [2.50000000e-01 4.62913909e-01 2.50000000e-01] [2.50000000e-01 3.70860911e-02 2.50000000e-01] [1.00000000e+00 2.87086091e-01 5.00000000e-01] [1.00000000e+00 7.12913909e-01 5.00000000e-01] [2.50000000e-01 9.62913909e-01 7.50000000e-01] [2.50000000e-01 5.37086091e-01 7.50000000e-01] [5.00000000e-01 7.87086091e-01 5.00000000e-01] [5.00000000e-01 2.12913909e-01 5.00000000e-01] [7.50000000e-01 4.62913909e-01 7.50000000e-01] [7.50000000e-01 3.70860911e-02 7.50000000e-01] [5.00000000e-01 2.87086091e-01 4.62627709e-31] [5.00000000e-01 7.12913909e-01 7.95516641e-17] [7.50000000e-01 9.62913909e-01 2.50000000e-01] [7.50000000e-01 5.37086091e-01 2.50000000e-01] [1.83964815e-01 4.01673129e-01 2.17485040e-01] [8.16035185e-01 5.98326871e-01 2.17485040e-01] [8.16035185e-01 4.01673129e-01 7.82514960e-01] [1.83964815e-01 5.98326871e-01 7.82514960e-01] [6.60351849e-02 8.48326871e-01 3.25149604e-02] [4.33964815e-01 6.51673129e-01 3.25149604e-02] [4.33964815e-01 8.48326871e-01 4.67485040e-01] [6.60351849e-02 6.51673129e-01 4.67485040e-01] [1.83964815e-01 9.01673129e-01 7.17485040e-01] [8.16035185e-01 9.83268713e-02 7.17485040e-01] [8.16035185e-01 9.01673129e-01 2.82514960e-01] [1.83964815e-01 9.83268713e-02 2.82514960e-01] [6.60351849e-02 3.48326871e-01 5.32514960e-01] [4.33964815e-01 1.51673129e-01 5.32514960e-01] [4.33964815e-01 3.48326871e-01 9.67485040e-01] [6.60351849e-02 1.51673129e-01 9.67485040e-01] [6.83964815e-01 4.01673129e-01 7.17485040e-01] [3.16035185e-01 5.98326871e-01 7.17485040e-01] [3.16035185e-01 4.01673129e-01 2.82514960e-01] [6.83964815e-01 5.98326871e-01 2.82514960e-01] [5.66035185e-01 8.48326871e-01 5.32514960e-01] [9.33964815e-01 6.51673129e-01 5.32514960e-01] [9.33964815e-01 8.48326871e-01 9.67485040e-01] [5.66035185e-01 6.51673129e-01 9.67485040e-01] [6.83964815e-01 9.01673129e-01 2.17485040e-01] [3.16035185e-01 9.83268713e-02 2.17485040e-01] [3.16035185e-01 9.01673129e-01 7.82514960e-01] [6.83964815e-01 9.83268713e-02 7.82514960e-01] [5.66035185e-01 3.48326871e-01 3.25149604e-02] [9.33964815e-01 1.51673129e-01 3.25149604e-02] [9.33964815e-01 3.48326871e-01 4.67485040e-01] [5.66035185e-01 1.51673129e-01 4.67485040e-01]] cellpar = Cell([23.356071026361622, 10.300068947213536, 5.540045954813333]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.41496114e-24 0.00000000e+00 0.00000000e+00] [ 2.41496114e-24 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.81466986e-08 0.00000000e+00 0.00000000e+00] [-5.81466986e-08 0.00000000e+00 0.00000000e+00] [-5.81466986e-08 2.35431684e-23 5.98958814e-24] [ 5.81466986e-08 1.78194968e-23 4.10610402e-24] [ 5.81466986e-08 0.00000000e+00 0.00000000e+00] [-5.81466986e-08 0.00000000e+00 0.00000000e+00] [-5.81466986e-08 -2.35431522e-23 -5.98958596e-24] [ 5.81466986e-08 -1.78194968e-23 -4.10610452e-24] [ 5.81466986e-08 6.81601387e-23 0.00000000e+00] [-5.81466986e-08 6.81601387e-23 0.00000000e+00] [-5.81466986e-08 -5.03406419e-23 -4.10610452e-24] [ 5.81466986e-08 9.17033071e-23 -5.98958814e-24] [ 5.81466986e-08 -6.81601387e-23 0.00000000e+00] [-5.81466986e-08 -6.81601387e-23 0.00000000e+00] [-5.81466986e-08 5.03406419e-23 4.10610561e-24] [ 5.81466986e-08 -9.17033234e-23 5.98958759e-24] [-1.04896973e-06 0.00000000e+00 0.00000000e+00] [ 1.04896973e-06 0.00000000e+00 0.00000000e+00] [ 1.04896973e-06 -2.22284589e-23 2.69125529e-23] [-1.04896973e-06 -1.83931851e-23 1.62768497e-23] [-1.04896973e-06 0.00000000e+00 0.00000000e+00] [ 1.04896973e-06 0.00000000e+00 0.00000000e+00] [ 1.04896973e-06 2.22284650e-23 -2.69125572e-23] [-1.04896973e-06 1.83931851e-23 -1.62768584e-23] [-1.04896973e-06 0.00000000e+00 0.00000000e+00] [ 1.04896973e-06 0.00000000e+00 0.00000000e+00] [ 1.04896973e-06 -1.83931811e-23 -1.62768652e-23] [-1.04896973e-06 -2.22284589e-23 -2.69125703e-23] [-1.04896973e-06 0.00000000e+00 0.00000000e+00] [ 1.04896973e-06 0.00000000e+00 0.00000000e+00] [ 1.04896973e-06 1.83931811e-23 1.62768584e-23] [-1.04896973e-06 2.22284548e-23 2.69125616e-23] [ 0.00000000e+00 9.04772096e-07 0.00000000e+00] [ 0.00000000e+00 -9.04772096e-07 0.00000000e+00] [ 1.55418029e-25 -9.04772096e-07 -5.69404268e-25] [ 4.94789328e-27 9.04772096e-07 -1.99251538e-23] [ 0.00000000e+00 9.04772096e-07 0.00000000e+00] [ 0.00000000e+00 -9.04772096e-07 0.00000000e+00] [ 4.94818117e-27 -9.04772096e-07 1.99251538e-23] [ 1.55419181e-25 9.04772096e-07 5.69404268e-25] [ 0.00000000e+00 9.04772096e-07 0.00000000e+00] [ 0.00000000e+00 -9.04772096e-07 0.00000000e+00] [-1.55419181e-25 -9.04772096e-07 5.69403176e-25] [-4.94702962e-27 9.04772096e-07 1.99251451e-23] [ 0.00000000e+00 9.04772096e-07 0.00000000e+00] [ 0.00000000e+00 -9.04772096e-07 0.00000000e+00] [-4.94875694e-27 -9.04772096e-07 -1.99251538e-23] [-1.55416878e-25 9.04772096e-07 -5.69402903e-25] [ 1.65267623e-06 2.55523592e-06 4.62224324e-07] [-1.65267623e-06 -2.55523592e-06 4.62224324e-07] [-1.65267623e-06 2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 -2.55523592e-06 -4.62224324e-07] [-1.65267623e-06 -2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 -2.55523592e-06 4.62224324e-07] [-1.65267623e-06 2.55523592e-06 4.62224324e-07] [ 1.65267623e-06 2.55523592e-06 4.62224324e-07] [-1.65267623e-06 -2.55523592e-06 4.62224324e-07] [-1.65267623e-06 2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 -2.55523592e-06 -4.62224324e-07] [-1.65267623e-06 -2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 -2.55523592e-06 4.62224324e-07] [-1.65267623e-06 2.55523592e-06 4.62224324e-07] [ 1.65267623e-06 2.55523592e-06 4.62224324e-07] [-1.65267623e-06 -2.55523592e-06 4.62224324e-07] [-1.65267623e-06 2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 -2.55523592e-06 -4.62224324e-07] [-1.65267623e-06 -2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 -2.55523592e-06 4.62224324e-07] [-1.65267623e-06 2.55523592e-06 4.62224324e-07] [ 1.65267623e-06 2.55523592e-06 4.62224324e-07] [-1.65267623e-06 -2.55523592e-06 4.62224324e-07] [-1.65267623e-06 2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 -2.55523592e-06 -4.62224324e-07] [-1.65267623e-06 -2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 2.55523592e-06 -4.62224324e-07] [ 1.65267623e-06 -2.55523592e-06 4.62224324e-07] [-1.65267623e-06 2.55523592e-06 4.62224324e-07]] stress = [-3.94284949e-09 -6.37497371e-08 -1.35870228e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.176752378816614 =============================================== ==== 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 19:12:33 -1297.345148 0.952671 BFGS: 1 19:12:33 -1297.762631 0.439491 BFGS: 2 19:12:33 -1297.923553 0.403486 BFGS: 3 19:12:33 -1298.007931 0.341721 BFGS: 4 19:12:33 -1298.076131 0.360015 BFGS: 5 19:12:34 -1298.101509 0.404903 BFGS: 6 19:12:34 -1298.112199 0.409176 BFGS: 7 19:12:35 -1298.122710 0.397901 BFGS: 8 19:12:35 -1298.130983 0.379940 BFGS: 9 19:12:35 -1298.143477 0.355416 BFGS: 10 19:12:35 -1298.157483 0.338464 BFGS: 11 19:12:36 -1298.173293 0.325696 BFGS: 12 19:12:36 -1298.186962 0.315426 BFGS: 13 19:12:36 -1298.204190 0.306399 BFGS: 14 19:12:36 -1298.219212 0.298377 BFGS: 15 19:12:36 -1298.234072 0.291103 BFGS: 16 19:12:36 -1298.252482 0.284322 BFGS: 17 19:12:36 -1298.270723 0.277986 BFGS: 18 19:12:36 -1298.289127 0.271991 BFGS: 19 19:12:36 -1298.307406 0.266273 BFGS: 20 19:12:36 -1298.325174 0.260773 BFGS: 21 19:12:37 -1298.343185 0.255447 BFGS: 22 19:12:37 -1298.360954 0.250258 BFGS: 23 19:12:37 -1298.378253 0.245178 BFGS: 24 19:12:37 -1298.392468 0.240309 BFGS: 25 19:12:37 -1298.409393 0.235379 BFGS: 26 19:12:37 -1298.425690 0.230494 BFGS: 27 19:12:37 -1298.441819 0.225643 BFGS: 28 19:12:37 -1298.453943 0.220984 BFGS: 29 19:12:37 -1298.469120 0.216172 BFGS: 30 19:12:38 -1298.481046 0.211373 BFGS: 31 19:12:38 -1298.492437 0.206694 BFGS: 32 19:12:39 -1298.506413 0.201889 BFGS: 33 19:12:39 -1298.519905 0.197086 BFGS: 34 19:12:39 -1298.532902 0.192284 BFGS: 35 19:12:40 -1298.545676 0.187473 BFGS: 36 19:12:40 -1298.554686 0.182753 BFGS: 37 19:12:41 -1298.566151 0.177947 BFGS: 38 19:12:41 -1298.571534 0.173496 BFGS: 39 19:12:42 -1298.582377 0.168636 BFGS: 40 19:12:42 -1298.592938 0.163757 BFGS: 41 19:12:43 -1298.602729 0.158874 BFGS: 42 19:12:43 -1298.612147 0.153981 BFGS: 43 19:12:43 -1298.621284 0.149076 BFGS: 44 19:12:44 -1298.626668 0.144259 BFGS: 45 19:12:44 -1298.634994 0.139352 BFGS: 46 19:12:45 -1298.642595 0.134416 BFGS: 47 19:12:46 -1298.650029 0.129465 BFGS: 48 19:12:47 -1298.656850 0.124502 BFGS: 49 19:12:47 -1298.660150 0.119744 BFGS: 50 19:12:48 -1298.666235 0.114751 BFGS: 51 19:12:49 -1298.671711 0.109746 BFGS: 52 19:12:51 -1298.676660 0.104734 BFGS: 53 19:12:53 -1298.678502 0.099881 BFGS: 54 19:12:55 -1298.682643 0.094846 BFGS: 55 19:12:56 -1298.675521 0.092743 BFGS: 56 19:12:58 -1298.678931 0.096948 BFGS: 57 19:12:59 -1298.681530 0.101085 BFGS: 58 19:13:01 -1298.684426 0.105143 BFGS: 59 19:13:02 -1298.686578 0.109101 BFGS: 60 19:13:03 -1298.688275 0.112942 BFGS: 61 19:13:05 -1298.689917 0.116644 BFGS: 62 19:13:06 -1298.691118 0.120161 BFGS: 63 19:13:08 -1298.692200 0.123422 BFGS: 64 19:13:10 -1298.689974 0.126305 BFGS: 65 19:13:11 -1298.690850 0.128643 BFGS: 66 19:13:13 -1298.691837 0.130160 BFGS: 67 19:13:15 -1298.693330 0.130607 BFGS: 68 19:13:16 -1298.694704 0.129803 BFGS: 69 19:13:18 -1298.697348 0.127601 BFGS: 70 19:13:19 -1298.700714 0.123840 BFGS: 71 19:13:21 -1298.704810 0.118302 BFGS: 72 19:13:22 -1298.709802 0.110667 BFGS: 73 19:13:24 -1298.715703 0.100412 BFGS: 74 19:13:25 -1298.722187 0.087753 BFGS: 75 19:13:26 -1298.727857 0.075014 BFGS: 76 19:13:27 -1298.732914 0.062198 BFGS: 77 19:13:27 -1298.737215 0.049306 BFGS: 78 19:13:28 -1298.743599 0.037908 BFGS: 79 19:13:28 -1298.746507 0.034089 BFGS: 80 19:13:28 -1298.749739 0.030480 BFGS: 81 19:13:28 -1298.751172 0.027119 BFGS: 82 19:13:28 -1298.751972 0.024202 BFGS: 83 19:13:29 -1298.752056 0.024484 BFGS: 84 19:13:29 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21:19:26 -1298.789166 0.000001 BFGS: 9940 21:19:27 -1298.789163 0.000001 BFGS: 9941 21:19:28 -1298.789168 0.000000 BFGS: 9942 21:19:30 -1298.789164 0.000000 BFGS: 9943 21:19:32 -1298.789053 0.000049 BFGS: 9944 21:19:34 -1298.789048 0.000049 BFGS: 9945 21:19:35 -1298.789168 0.000001 BFGS: 9946 21:19:36 -1298.789163 0.000001 BFGS: 9947 21:19:38 -1298.789167 0.000000 BFGS: 9948 21:19:39 -1298.789163 0.000001 BFGS: 9949 21:19:40 -1298.789168 0.000000 BFGS: 9950 21:19:41 -1298.789049 0.000049 BFGS: 9951 21:19:42 -1298.789053 0.000049 BFGS: 9952 21:19:44 -1298.789163 0.000001 BFGS: 9953 21:19:45 -1298.789166 0.000001 BFGS: 9954 21:19:46 -1298.789050 0.000049 BFGS: 9955 21:19:48 -1298.789051 0.000049 BFGS: 9956 21:19:49 -1298.789164 0.000001 BFGS: 9957 21:19:51 -1298.789163 0.000001 BFGS: 9958 21:19:52 -1298.789166 0.000001 BFGS: 9959 21:19:54 -1298.789163 0.000001 BFGS: 9960 21:19:55 -1298.789168 0.000000 BFGS: 9961 21:19:56 -1298.789163 0.000000 BFGS: 9962 21:19:56 -1298.789167 0.000000 BFGS: 9963 21:19:57 -1298.789050 0.000049 BFGS: 9964 21:19:58 -1298.789163 0.000001 BFGS: 9965 21:19:59 -1298.789168 0.000000 BFGS: 9966 21:20:00 -1298.789163 0.000000 BFGS: 9967 21:20:01 -1298.789167 0.000000 BFGS: 9968 21:20:02 -1298.789165 0.000000 BFGS: 9969 21:20:02 -1298.789163 0.000000 BFGS: 9970 21:20:03 -1298.789168 0.000000 BFGS: 9971 21:20:04 -1298.789164 0.000000 BFGS: 9972 21:20:05 -1298.789168 0.000000 BFGS: 9973 21:20:06 -1298.789164 0.000000 BFGS: 9974 21:20:07 -1298.789053 0.000049 BFGS: 9975 21:20:08 -1298.789163 0.000000 BFGS: 9976 21:20:09 -1298.789168 0.000000 BFGS: 9977 21:20:10 -1298.789164 0.000000 BFGS: 9978 21:20:11 -1298.789053 0.000049 BFGS: 9979 21:20:11 -1298.789048 0.000049 BFGS: 9980 21:20:12 -1298.789168 0.000001 BFGS: 9981 21:20:13 -1298.789048 0.000049 BFGS: 9982 21:20:13 -1298.789168 0.000001 BFGS: 9983 21:20:14 -1298.789163 0.000001 BFGS: 9984 21:20:15 -1298.789048 0.000049 BFGS: 9985 21:20:16 -1298.789053 0.000049 BFGS: 9986 21:20:16 -1298.789048 0.000049 BFGS: 9987 21:20:17 -1298.789168 0.000001 BFGS: 9988 21:20:18 -1298.789163 0.000001 BFGS: 9989 21:20:19 -1298.789167 0.000001 BFGS: 9990 21:20:20 -1298.789048 0.000049 BFGS: 9991 21:20:20 -1298.789168 0.000001 BFGS: 9992 21:20:22 -1298.789163 0.000001 BFGS: 9993 21:20:23 -1298.789167 0.000001 BFGS: 9994 21:20:24 -1298.789163 0.000001 BFGS: 9995 21:20:25 -1298.789168 0.000000 BFGS: 9996 21:20:25 -1298.789164 0.000000 BFGS: 9997 21:20:26 -1298.789053 0.000049 BFGS: 9998 21:20:26 -1298.789163 0.000001 BFGS: 9999 21:20:27 -1298.789168 0.000001 BFGS: 10000 21:20:28 -1298.789163 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.947297184170218e-07 eV/Angstrom Maximum stress component: 1.9172911909246105e-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 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2.50000000e-01 7.50000000e-01] [3.00514626e-01 5.00000000e-01 0.00000000e+00] [6.99485374e-01 5.00000000e-01 9.38434019e-32] [9.49485374e-01 7.50000000e-01 2.50000000e-01] [5.50514626e-01 7.50000000e-01 2.50000000e-01] [3.34876703e-01 0.00000000e+00 7.32113713e-33] [6.65123297e-01 4.88342791e-32 0.00000000e+00] [9.15123297e-01 2.50000000e-01 2.50000000e-01] [5.84876703e-01 2.50000000e-01 2.50000000e-01] [3.34876703e-01 5.00000000e-01 5.00000000e-01] [6.65123297e-01 5.00000000e-01 5.00000000e-01] [9.15123297e-01 7.50000000e-01 7.50000000e-01] [5.84876703e-01 7.50000000e-01 7.50000000e-01] [8.34876703e-01 0.00000000e+00 5.00000000e-01] [1.65123297e-01 0.00000000e+00 5.00000000e-01] [4.15123297e-01 2.50000000e-01 7.50000000e-01] [8.48767029e-02 2.50000000e-01 7.50000000e-01] [8.34876703e-01 5.00000000e-01 0.00000000e+00] [1.65123297e-01 5.00000000e-01 0.00000000e+00] [4.15123297e-01 7.50000000e-01 2.50000000e-01] [8.48767029e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.72181003e-01 0.00000000e+00] [1.00000000e+00 1.27818997e-01 0.00000000e+00] [2.50000000e-01 3.77818997e-01 2.50000000e-01] [2.50000000e-01 1.22181003e-01 2.50000000e-01] [1.00000000e+00 3.72181003e-01 5.00000000e-01] [1.00000000e+00 6.27818997e-01 5.00000000e-01] [2.50000000e-01 8.77818997e-01 7.50000000e-01] [2.50000000e-01 6.22181003e-01 7.50000000e-01] [5.00000000e-01 8.72181003e-01 5.00000000e-01] [5.00000000e-01 1.27818997e-01 5.00000000e-01] [7.50000000e-01 3.77818997e-01 7.50000000e-01] [7.50000000e-01 1.22181003e-01 7.50000000e-01] [5.00000000e-01 3.72181003e-01 4.22052074e-32] [5.00000000e-01 6.27818997e-01 0.00000000e+00] [7.50000000e-01 8.77818997e-01 2.50000000e-01] [7.50000000e-01 6.22181003e-01 2.50000000e-01] [4.32829634e-01 1.83995274e-01 4.93459835e-01] [5.67170366e-01 8.16004726e-01 4.93459835e-01] [5.67170366e-01 1.83995274e-01 5.06540165e-01] [4.32829634e-01 8.16004726e-01 5.06540165e-01] [8.17170366e-01 6.60047259e-02 7.56540165e-01] [6.82829634e-01 4.33995274e-01 7.56540165e-01] [6.82829634e-01 6.60047259e-02 7.43459835e-01] [8.17170366e-01 4.33995274e-01 7.43459835e-01] [4.32829634e-01 6.83995274e-01 9.93459835e-01] [5.67170366e-01 3.16004726e-01 9.93459835e-01] [5.67170366e-01 6.83995274e-01 6.54016454e-03] [4.32829634e-01 3.16004726e-01 6.54016454e-03] [8.17170366e-01 5.66004726e-01 2.56540165e-01] [6.82829634e-01 9.33995274e-01 2.56540165e-01] [6.82829634e-01 5.66004726e-01 2.43459835e-01] [8.17170366e-01 9.33995274e-01 2.43459835e-01] [9.32829634e-01 1.83995274e-01 9.93459835e-01] [6.71703658e-02 8.16004726e-01 9.93459835e-01] [6.71703658e-02 1.83995274e-01 6.54016454e-03] [9.32829634e-01 8.16004726e-01 6.54016454e-03] [3.17170366e-01 6.60047259e-02 2.56540165e-01] [1.82829634e-01 4.33995274e-01 2.56540165e-01] [1.82829634e-01 6.60047259e-02 2.43459835e-01] [3.17170366e-01 4.33995274e-01 2.43459835e-01] [9.32829634e-01 6.83995274e-01 4.93459835e-01] [6.71703658e-02 3.16004726e-01 4.93459835e-01] [6.71703658e-02 6.83995274e-01 5.06540165e-01] [9.32829634e-01 3.16004726e-01 5.06540165e-01] [3.17170366e-01 5.66004726e-01 7.56540165e-01] [1.82829634e-01 9.33995274e-01 7.56540165e-01] [1.82829634e-01 5.66004726e-01 7.43459835e-01] [3.17170366e-01 9.33995274e-01 7.43459835e-01]] cellpar = Cell([21.125294283309735, 14.997736870791446, 4.944326594128449]) forces = [[-3.33298375e-29 9.46490263e-29 3.12030876e-29] [-1.58316728e-28 7.69023338e-29 -3.90038595e-30] [ 4.16622969e-30 -1.46410213e-28 2.14521227e-29] [ 0.00000000e+00 -9.46490263e-29 0.00000000e+00] [-3.33298375e-29 -1.18311283e-29 -2.73027017e-29] [-2.08311485e-29 8.57756801e-29 6.82567542e-30] [ 3.33298375e-29 -4.73245131e-29 1.56015438e-29] [ 3.33298375e-29 4.73245131e-29 -1.56015438e-29] [-1.59879064e-28 1.12765441e-28 -1.51139956e-29] [ 1.08321972e-28 -6.50712056e-29 -1.65766403e-29] [ 0.00000000e+00 -5.32400773e-29 1.17011579e-29] [ 8.33245939e-30 7.09867697e-29 3.90038595e-30] [-8.33245939e-30 7.69023338e-29 -1.17011579e-29] [-8.33245939e-30 -9.76068083e-29 -1.21887061e-30] [-3.33298375e-29 -3.99300580e-29 9.26341664e-30] [ 0.00000000e+00 7.54234428e-29 -4.09540525e-29] [-1.09357683e-07 -8.28178980e-29 -4.68046314e-29] [ 1.09357683e-07 3.54933849e-29 -3.12030876e-29] [ 1.09357683e-07 -5.61978593e-29 1.56015438e-29] [-1.09357683e-07 1.18311283e-29 3.12030876e-29] [-1.09357683e-07 0.00000000e+00 -3.12030876e-29] [ 1.09357683e-07 -2.36622566e-29 -3.12030876e-29] [ 1.09357683e-07 3.54933849e-29 1.56015438e-29] [-1.09357683e-07 1.18311283e-29 -3.12030876e-29] [-1.09357683e-07 5.91556414e-29 2.34023157e-29] [ 1.09357683e-07 -1.00564590e-28 1.56015438e-29] [ 1.09357683e-07 3.10567117e-29 2.63276052e-29] [-1.09357683e-07 -7.69023338e-29 4.68046314e-29] [-1.09357683e-07 -9.46490263e-29 0.00000000e+00] [ 1.09357683e-07 9.46490263e-29 0.00000000e+00] [ 1.09357683e-07 -1.06480155e-28 -2.34023157e-29] [-1.09357683e-07 5.91556414e-30 4.68046314e-29] [-2.59004642e-07 -2.95778207e-29 -1.17011579e-29] [ 2.59004642e-07 -5.91556414e-29 1.95019298e-29] [ 2.59004642e-07 4.73245131e-29 1.17011579e-29] [-2.59004642e-07 2.44017021e-29 1.56015438e-29] [-2.59004642e-07 -2.36622566e-29 1.56015438e-29] [ 2.59004642e-07 -2.36622566e-29 -1.56015438e-29] [ 2.59004642e-07 5.91556414e-30 1.17011579e-29] [-2.59004642e-07 1.18311283e-29 2.73027017e-29] [-2.59004642e-07 -5.91556414e-30 -1.95019298e-30] [ 2.59004642e-07 0.00000000e+00 -3.12030876e-29] [ 2.59004642e-07 -6.50712056e-29 1.36513508e-29] [-2.59004642e-07 4.43667311e-30 -1.65766403e-29] [-2.59004642e-07 4.73245131e-29 -1.56015438e-29] [ 2.59004642e-07 0.00000000e+00 -1.56015438e-29] [ 2.59004642e-07 5.91556414e-30 -3.02279911e-29] [-2.59004642e-07 1.18311283e-29 3.12030876e-29] [ 1.66649188e-29 -2.63862122e-07 7.80077191e-30] [-1.66649188e-29 2.63862122e-07 7.80077191e-30] [ 0.00000000e+00 2.63862122e-07 -4.87548244e-31] [ 1.66649188e-29 -2.63862122e-07 -4.87548244e-30] [ 1.66649188e-29 -2.63862122e-07 1.95019298e-30] [-1.66649188e-29 2.63862122e-07 7.80077191e-30] [ 1.66649188e-29 2.63862122e-07 9.75096488e-31] [-1.66649188e-29 -2.63862122e-07 -5.36303069e-30] [-1.66649188e-29 -2.63862122e-07 3.90038595e-30] [ 0.00000000e+00 2.63862122e-07 -1.95019298e-30] [ 1.66649188e-29 2.63862122e-07 -1.95019298e-30] [ 8.33245939e-30 -2.63862122e-07 0.00000000e+00] [-1.66649188e-29 -2.63862122e-07 3.90038595e-30] [ 0.00000000e+00 2.63862122e-07 -1.52358826e-31] [ 8.33245939e-30 2.63862122e-07 -3.90038595e-30] [ 0.00000000e+00 -2.63862122e-07 0.00000000e+00] [-3.94729718e-07 -3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 -3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 3.03165678e-07 -3.38511264e-08] [ 3.94729718e-07 3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 -3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 -3.03165678e-07 3.38511264e-08] [-3.94729718e-07 -3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 -3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 3.03165678e-07 -3.38511264e-08] [ 3.94729718e-07 3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 -3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 -3.03165678e-07 3.38511264e-08] [-3.94729718e-07 -3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 -3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 3.03165678e-07 -3.38511264e-08] [ 3.94729718e-07 3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 -3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 -3.03165678e-07 3.38511264e-08] [-3.94729718e-07 -3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 -3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 3.03165678e-07 -3.38511264e-08] [ 3.94729718e-07 3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 -3.03165678e-07 -3.38511264e-08] [-3.94729718e-07 3.03165678e-07 3.38511264e-08] [ 3.94729718e-07 -3.03165678e-07 3.38511264e-08]] stress = [1.05504511e-08 1.10289592e-08 1.91729119e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.52905378193987 =============================================== 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