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 17:56:18 -1262.784751 2.577615 BFGS: 1 17:56:18 -1264.191111 0.950149 BFGS: 2 17:56:19 -1264.716064 0.339038 BFGS: 3 17:56:20 -1264.792669 0.255556 BFGS: 4 17:56:21 -1264.846174 0.227713 BFGS: 5 17:56:21 -1264.853774 0.246055 BFGS: 6 17:56:22 -1264.856771 0.247917 BFGS: 7 17:56:22 -1264.858738 0.244979 BFGS: 8 17:56:22 -1264.862243 0.237903 BFGS: 9 17:56:23 -1264.863887 0.226194 BFGS: 10 17:56:23 -1264.868501 0.209022 BFGS: 11 17:56:24 -1264.875051 0.192451 BFGS: 12 17:56:25 -1264.883183 0.176233 BFGS: 13 17:56:25 -1264.891369 0.160327 BFGS: 14 17:56:25 -1264.899848 0.144626 BFGS: 15 17:56:26 -1264.905015 0.129245 BFGS: 16 17:56:27 -1264.913005 0.113894 BFGS: 17 17:56:28 -1264.920554 0.099838 BFGS: 18 17:56:28 -1264.927093 0.089168 BFGS: 19 17:56:29 -1264.932824 0.077252 BFGS: 20 17:56:30 -1264.934973 0.064256 BFGS: 21 17:56:31 -1264.938913 0.050468 BFGS: 22 17:56:31 -1264.941981 0.050467 BFGS: 23 17:56:32 -1264.943778 0.055270 BFGS: 24 17:56:32 -1264.944551 0.060031 BFGS: 25 17:56:33 -1264.944968 0.060930 BFGS: 26 17:56:33 -1264.944993 0.061647 BFGS: 27 17:56:34 -1264.945649 0.061572 BFGS: 28 17:56:34 -1264.946241 0.059178 BFGS: 29 17:56:36 -1264.950661 0.053022 BFGS: 30 17:56:36 -1264.955224 0.042355 BFGS: 31 17:56:37 -1264.957408 0.037967 BFGS: 32 17:56:37 -1264.959035 0.037290 BFGS: 33 17:56:37 -1264.961056 0.032499 BFGS: 34 17:56:38 -1264.962045 0.019044 BFGS: 35 17:56:38 -1264.962268 0.018986 BFGS: 36 17:56:39 -1264.962365 0.017158 BFGS: 37 17:56:40 -1264.962414 0.016181 BFGS: 38 17:56:41 -1264.962452 0.015460 BFGS: 39 17:56:42 -1264.962331 0.015111 BFGS: 40 17:56:42 -1264.962563 0.015139 BFGS: 41 17:56:43 -1264.962672 0.015368 BFGS: 42 17:56:44 -1264.962894 0.015852 BFGS: 43 17:56:44 -1264.963863 0.018421 BFGS: 44 17:56:44 -1264.964375 0.022137 BFGS: 45 17:56:45 -1264.965165 0.022985 BFGS: 46 17:56:45 -1264.965874 0.021708 BFGS: 47 17:56:46 -1264.966405 0.018707 BFGS: 48 17:56:46 -1264.967099 0.014208 BFGS: 49 17:56:47 -1264.968242 0.008262 BFGS: 50 17:56:47 -1264.968206 0.001026 BFGS: 51 17:56:47 -1264.968243 0.000436 BFGS: 52 17:56:48 -1264.968221 0.000020 BFGS: 53 17:56:48 -1264.968220 0.000006 BFGS: 54 17:56:48 -1264.968246 0.000001 BFGS: 55 17:56:49 -1264.968233 0.000000 BFGS: 56 17:56:50 -1264.968248 0.000000 BFGS: 57 17:56:51 -1264.968240 0.000000 BFGS: 58 17:56:51 -1264.968234 0.000000 BFGS: 59 17:56:51 -1264.968234 0.000001 BFGS: 60 17:56:52 -1264.968239 0.000000 BFGS: 61 17:56:52 -1264.968249 0.000000 BFGS: 62 17:56:52 -1264.968238 0.000000 BFGS: 63 17:56:53 -1264.968242 0.000001 BFGS: 64 17:56:54 -1264.968024 0.000082 BFGS: 65 17:56:54 -1264.968215 0.006706 BFGS: 66 17:56:55 -1264.968213 0.000001 BFGS: 67 17:56:56 -1264.968228 0.000000 BFGS: 68 17:56:56 -1264.968220 0.000020 BFGS: 69 17:56:57 -1264.968009 0.000084 BFGS: 70 17:56:57 -1264.967985 0.000083 BFGS: 71 17:56:57 -1264.968264 0.000001 BFGS: 72 17:56:58 -1264.968244 0.000001 BFGS: 73 17:56:59 -1264.968215 0.000000 BFGS: 74 17:56:59 -1264.968217 0.000000 BFGS: 75 17:57:00 -1264.968217 0.000000 BFGS: 76 17:57:01 -1264.968230 0.000000 BFGS: 77 17:57:01 -1264.968009 0.000082 BFGS: 78 17:57:04 -1264.968243 0.000017 BFGS: 79 17:57:05 -1264.968219 0.000024 BFGS: 80 17:57:06 -1264.968246 0.000026 BFGS: 81 17:57:06 -1264.968019 0.000082 BFGS: 82 17:57:07 -1264.968242 0.000001 BFGS: 83 17:57:08 -1264.968248 0.000000 BFGS: 84 17:57:08 -1264.968223 0.000020 BFGS: 85 17:57:08 -1264.968243 0.000003 BFGS: 86 17:57:09 -1264.968215 0.000001 BFGS: 87 17:57:09 -1264.968006 0.000082 BFGS: 88 17:57:09 -1264.968226 0.000000 BFGS: 89 17:57:10 -1264.968226 0.000000 BFGS: 90 17:57:10 -1264.968006 0.000082 BFGS: 91 17:57:10 -1264.968215 0.000001 BFGS: 92 17:57:10 -1264.968227 0.000001 BFGS: 93 17:57:11 -1264.968228 0.000000 BFGS: 94 17:57:11 -1264.968221 0.000020 BFGS: 95 17:57:12 -1264.968211 0.000002 BFGS: 96 17:57:13 -1264.968223 0.000000 BFGS: 97 17:57:14 -1264.968008 0.000082 BFGS: 98 17:57:14 -1264.968228 0.000000 BFGS: 99 17:57:14 -1264.968228 0.000001 BFGS: 100 17:57:15 -1264.968224 0.000000 BFGS: 101 17:57:15 -1264.968225 0.000002 BFGS: 102 17:57:15 -1264.968224 0.000020 BFGS: 103 17:57:15 -1264.968254 0.000003 BFGS: 104 17:57:16 -1264.968219 0.000001 BFGS: 105 17:57:16 -1264.968228 0.000001 BFGS: 106 17:57:16 -1264.968221 0.000020 BFGS: 107 17:57:17 -1264.968237 0.000001 BFGS: 108 17:57:18 -1264.968222 0.000020 BFGS: 109 17:57:19 -1264.968223 0.000001 BFGS: 110 17:57:20 -1264.968224 0.000000 BFGS: 111 17:57:20 -1264.968229 0.000001 BFGS: 112 17:57:21 -1264.968226 0.000000 BFGS: 113 17:57:21 -1264.968227 0.000000 BFGS: 114 17:57:22 -1264.968225 0.000000 BFGS: 115 17:57:22 -1264.968225 0.000000 BFGS: 116 17:57:23 -1264.967998 0.000082 BFGS: 117 17:57:23 -1264.968228 0.000000 BFGS: 118 17:57:24 -1264.968218 0.000000 BFGS: 119 17:57:24 -1264.968216 0.000020 BFGS: 120 17:57:24 -1264.968222 0.000000 BFGS: 121 17:57:25 -1264.968224 0.000000 BFGS: 122 17:57:25 -1264.968218 0.000000 BFGS: 123 17:57:26 -1264.968225 0.000000 BFGS: 124 17:57:27 -1264.968217 0.000000 BFGS: 125 17:57:27 -1264.968224 0.000000 BFGS: 126 17:57:27 -1264.968226 0.000000 BFGS: 127 17:57:28 -1264.968217 0.000000 BFGS: 128 17:57:28 -1264.968224 0.000000 BFGS: 129 17:57:29 -1264.968218 0.000000 BFGS: 130 17:57:30 -1264.968224 0.000000 BFGS: 131 17:57:30 -1264.968005 0.000082 BFGS: 132 17:57:30 -1264.968007 0.000082 BFGS: 133 17:57:31 -1264.968229 0.000000 BFGS: 134 17:57:31 -1264.968217 0.000020 BFGS: 135 17:57:32 -1264.968225 0.000001 BFGS: 136 17:57:32 -1264.967997 0.000082 BFGS: 137 17:57:33 -1264.968221 0.000001 BFGS: 138 17:57:33 -1264.968228 0.000000 BFGS: 139 17:57:34 -1264.968212 0.000020 BFGS: 140 17:57:35 -1264.968227 0.000000 BFGS: 141 17:57:35 -1264.968219 0.000000 BFGS: 142 17:57:36 -1264.968006 0.000082 BFGS: 143 17:57:37 -1264.968002 0.000082 BFGS: 144 17:57:37 -1264.968222 0.000000 BFGS: 145 17:57:37 -1264.968221 0.000000 BFGS: 146 17:57:38 -1264.968006 0.000082 BFGS: 147 17:57:39 -1264.968224 0.000000 BFGS: 148 17:57:39 -1264.968226 0.000000 BFGS: 149 17:57:39 -1264.968226 0.000000 BFGS: 150 17:57:40 -1264.968225 0.000000 BFGS: 151 17:57:40 -1264.968227 0.000000 BFGS: 152 17:57:41 -1264.968219 0.000000 BFGS: 153 17:57:41 -1264.968007 0.000082 BFGS: 154 17:57:42 -1264.968226 0.000000 BFGS: 155 17:57:42 -1264.968216 0.000020 BFGS: 156 17:57:43 -1264.968227 0.000000 BFGS: 157 17:57:44 -1264.968219 0.000000 BFGS: 158 17:57:44 -1264.968227 0.000000 BFGS: 159 17:57:45 -1264.968226 0.000000 BFGS: 160 17:57:45 -1264.968226 0.000000 BFGS: 161 17:57:45 -1264.968216 0.000000 BFGS: 162 17:57:46 -1264.968225 0.000000 BFGS: 163 17:57:46 -1264.968217 0.000000 BFGS: 164 17:57:47 -1264.968231 0.000000 BFGS: 165 17:57:49 -1264.968218 0.000000 BFGS: 166 17:57:49 -1264.968224 0.000000 BFGS: 167 17:57:49 -1264.968218 0.000000 BFGS: 168 17:57:50 -1264.968231 0.000000 BFGS: 169 17:57:50 -1264.968219 0.000000 BFGS: 170 17:57:50 -1264.968225 0.000000 BFGS: 171 17:57:51 -1264.968219 0.000000 BFGS: 172 17:57:51 -1264.968225 0.000000 BFGS: 173 17:57:52 -1264.968218 0.000000 BFGS: 174 17:57:52 -1264.968232 0.000000 BFGS: 175 17:57:52 -1264.968217 0.000000 BFGS: 176 17:57:53 -1264.968223 0.000020 BFGS: 177 17:57:54 -1264.968224 0.000020 BFGS: 178 17:57:54 -1264.968235 0.000001 BFGS: 179 17:57:55 -1264.968226 0.000001 BFGS: 180 17:57:56 -1264.968007 0.000082 BFGS: 181 17:57:56 -1264.968249 0.000002 BFGS: 182 17:57:57 -1264.968244 0.000020 BFGS: 183 17:57:57 -1264.968031 0.000082 BFGS: 184 17:57:58 -1264.968223 0.000019 BFGS: 185 17:57:58 -1264.968212 0.000003 BFGS: 186 17:57:58 -1264.968004 0.000082 BFGS: 187 17:57:59 -1264.968236 0.000002 BFGS: 188 17:58:00 -1264.968030 0.000083 BFGS: 189 17:58:00 -1264.968250 0.000001 BFGS: 190 17:58:00 -1264.968243 0.000001 BFGS: 191 17:58:01 -1264.968245 0.000001 BFGS: 192 17:58:01 -1264.968244 0.000001 BFGS: 193 17:58:02 -1264.968243 0.000019 BFGS: 194 17:58:03 -1264.968225 0.000019 BFGS: 195 17:58:03 -1264.968224 0.000019 BFGS: 196 17:58:04 -1264.968206 0.000019 BFGS: 197 17:58:05 -1264.968216 0.000004 BFGS: 198 17:58:05 -1264.968210 0.000020 BFGS: 199 17:58:06 -1264.968221 0.000004 BFGS: 200 17:58:06 -1264.968226 0.000003 BFGS: 201 17:58:07 -1264.968235 0.000002 BFGS: 202 17:58:07 -1264.968231 0.000001 BFGS: 203 17:58:08 -1264.968034 0.000084 BFGS: 204 17:58:08 -1264.968225 0.000001 BFGS: 205 17:58:09 -1264.968234 0.000001 BFGS: 206 17:58:09 -1264.968239 0.000001 BFGS: 207 17:58:10 -1264.968238 0.000002 BFGS: 208 17:58:11 -1264.968252 0.000001 BFGS: 209 17:58:11 -1264.968240 0.000000 BFGS: 210 17:58:11 -1264.968250 0.000020 BFGS: 211 17:58:12 -1264.968025 0.000085 BFGS: 212 17:58:12 -1264.968237 0.000020 BFGS: 213 17:58:13 -1264.968211 0.000002 BFGS: 214 17:58:13 -1264.968213 0.000002 BFGS: 215 17:58:14 -1264.968242 0.000001 BFGS: 216 17:58:14 -1264.968239 0.000001 BFGS: 217 17:58:15 -1264.968009 0.000082 BFGS: 218 17:58:16 -1264.968241 0.000013 BFGS: 219 17:58:17 -1264.968218 0.000001 BFGS: 220 17:58:17 -1264.968241 0.000001 BFGS: 221 17:58:18 -1264.968230 0.000020 BFGS: 222 17:58:18 -1264.968233 0.000006 BFGS: 223 17:58:19 -1264.968219 0.000001 BFGS: 224 17:58:19 -1264.968241 0.000001 BFGS: 225 17:58:20 -1264.968233 0.000000 BFGS: 226 17:58:20 -1264.968231 0.000020 BFGS: 227 17:58:20 -1264.968221 0.000001 BFGS: 228 17:58:20 -1264.968225 0.000001 BFGS: 229 17:58:21 -1264.968233 0.000000 BFGS: 230 17:58:21 -1264.968014 0.000082 BFGS: 231 17:58:21 -1264.968224 0.000001 BFGS: 232 17:58:21 -1264.968224 0.000001 BFGS: 233 17:58:21 -1264.968241 0.000001 BFGS: 234 17:58:21 -1264.968231 0.000020 BFGS: 235 17:58:22 -1264.968245 0.000019 BFGS: 236 17:58:22 -1264.968016 0.000083 BFGS: 237 17:58:22 -1264.968240 0.000001 BFGS: 238 17:58:22 -1264.968234 0.000001 BFGS: 239 17:58:23 -1264.968246 0.000001 BFGS: 240 17:58:23 -1264.968250 0.000000 BFGS: 241 17:58:23 -1264.968252 0.000000 BFGS: 242 17:58:24 -1264.968247 0.000020 BFGS: 243 17:58:24 -1264.968240 0.000001 BFGS: 244 17:58:24 -1264.968246 0.000001 BFGS: 245 17:58:25 -1264.968253 0.000001 BFGS: 246 17:58:25 -1264.968249 0.000000 BFGS: 247 17:58:26 -1264.968252 0.000000 BFGS: 248 17:58:26 -1264.968030 0.000082 BFGS: 249 17:58:26 -1264.968245 0.000001 BFGS: 250 17:58:27 -1264.968245 0.000001 BFGS: 251 17:58:28 -1264.968249 0.000020 BFGS: 252 17:58:28 -1264.968245 0.000001 BFGS: 253 17:58:28 -1264.968246 0.000020 BFGS: 254 17:58:29 -1264.968246 0.000001 BFGS: 255 17:58:29 -1264.968245 0.000001 BFGS: 256 17:58:30 -1264.968245 0.000001 BFGS: 257 17:58:30 -1264.968243 0.000020 BFGS: 258 17:58:31 -1264.968246 0.000001 BFGS: 259 17:58:32 -1264.968243 0.000001 BFGS: 260 17:58:32 -1264.968246 0.000001 BFGS: 261 17:58:33 -1264.968244 0.000000 BFGS: 262 17:58:33 -1264.968245 0.000000 BFGS: 263 17:58:34 -1264.968247 0.000020 BFGS: 264 17:58:35 -1264.968243 0.000001 BFGS: 265 17:58:36 -1264.968240 0.000020 BFGS: 266 17:58:36 -1264.968245 0.000001 BFGS: 267 17:58:36 -1264.968243 0.000001 BFGS: 268 17:58:37 -1264.968023 0.000083 BFGS: 269 17:58:37 -1264.968240 0.000001 BFGS: 270 17:58:38 -1264.968241 0.000001 BFGS: 271 17:58:38 -1264.968244 0.000001 BFGS: 272 17:58:39 -1264.968245 0.000000 BFGS: 273 17:58:40 -1264.968249 0.000000 BFGS: 274 17:58:40 -1264.968245 0.000000 BFGS: 275 17:58:40 -1264.968249 0.000000 BFGS: 276 17:58:41 -1264.968246 0.000020 BFGS: 277 17:58:41 -1264.968023 0.000083 BFGS: 278 17:58:42 -1264.968240 0.000001 BFGS: 279 17:58:43 -1264.968243 0.000001 BFGS: 280 17:58:43 -1264.968241 0.000020 BFGS: 281 17:58:44 -1264.968022 0.000083 BFGS: 282 17:58:45 -1264.968239 0.000001 BFGS: 283 17:58:46 -1264.968241 0.000001 BFGS: 284 17:58:47 -1264.968243 0.000001 BFGS: 285 17:58:47 -1264.968244 0.000001 BFGS: 286 17:58:48 -1264.968243 0.000020 BFGS: 287 17:58:49 -1264.968241 0.000001 BFGS: 288 17:58:49 -1264.968243 0.000001 BFGS: 289 17:58:50 -1264.968243 0.000001 BFGS: 290 17:58:50 -1264.968247 0.000001 BFGS: 291 17:58:50 -1264.968249 0.000000 BFGS: 292 17:58:51 -1264.968249 0.000000 BFGS: 293 17:58:51 -1264.968249 0.000000 BFGS: 294 17:58:52 -1264.968249 0.000000 BFGS: 295 17:58:52 -1264.968246 0.000020 BFGS: 296 17:58:52 -1264.968242 0.000001 BFGS: 297 17:58:53 -1264.968246 0.000001 BFGS: 298 17:58:54 -1264.968249 0.000000 BFGS: 299 17:58:54 -1264.968249 0.000000 BFGS: 300 17:58:54 -1264.968249 0.000000 BFGS: 301 17:58:55 -1264.968247 0.000020 BFGS: 302 17:58:56 -1264.968243 0.000001 BFGS: 303 17:58:56 -1264.968244 0.000001 BFGS: 304 17:58:57 -1264.968251 0.000001 BFGS: 305 17:58:57 -1264.968251 0.000000 BFGS: 306 17:58:57 -1264.968251 0.000000 BFGS: 307 17:58:58 -1264.968251 0.000000 BFGS: 308 17:58:58 -1264.968251 0.000000 BFGS: 309 17:58:59 -1264.968250 0.000000 BFGS: 310 17:59:00 -1264.968248 0.000020 BFGS: 311 17:59:01 -1264.968244 0.000001 BFGS: 312 17:59:02 -1264.968251 0.000001 BFGS: 313 17:59:03 -1264.968251 0.000000 BFGS: 314 17:59:03 -1264.968251 0.000000 BFGS: 315 17:59:03 -1264.968250 0.000000 BFGS: 316 17:59:03 -1264.968251 0.000000 BFGS: 317 17:59:04 -1264.968251 0.000000 BFGS: 318 17:59:04 -1264.968250 0.000000 BFGS: 319 17:59:05 -1264.968248 0.000020 BFGS: 320 17:59:05 -1264.968023 0.000083 BFGS: 321 17:59:06 -1264.968244 0.000001 BFGS: 322 17:59:06 -1264.968247 0.000001 BFGS: 323 17:59:06 -1264.968031 0.000083 BFGS: 324 17:59:07 -1264.968242 0.000001 BFGS: 325 17:59:08 -1264.968247 0.000001 BFGS: 326 17:59:09 -1264.968249 0.000000 BFGS: 327 17:59:09 -1264.968032 0.000083 BFGS: 328 17:59:10 -1264.968242 0.000001 BFGS: 329 17:59:10 -1264.968249 0.000001 BFGS: 330 17:59:11 -1264.968247 0.000020 BFGS: 331 17:59:11 -1264.968240 0.000001 BFGS: 332 17:59:12 -1264.968246 0.000001 BFGS: 333 17:59:12 -1264.968246 0.000001 BFGS: 334 17:59:12 -1264.968249 0.000001 BFGS: 335 17:59:13 -1264.968251 0.000000 BFGS: 336 17:59:14 -1264.968037 0.000084 BFGS: 337 17:59:15 -1264.968238 0.000001 BFGS: 338 17:59:15 -1264.968238 0.000001 BFGS: 339 17:59:16 -1264.968242 0.000001 BFGS: 340 17:59:16 -1264.968029 0.000084 BFGS: 341 17:59:17 -1264.968003 0.000083 BFGS: 342 17:59:17 -1264.968222 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-1264.968232 0.000001 BFGS: 9859 18:48:28 -1264.968237 0.000001 BFGS: 9860 18:48:28 -1264.968232 0.000001 BFGS: 9861 18:48:28 -1264.968237 0.000001 BFGS: 9862 18:48:28 -1264.968233 0.000001 BFGS: 9863 18:48:28 -1264.968237 0.000001 BFGS: 9864 18:48:28 -1264.968022 0.000082 BFGS: 9865 18:48:29 -1264.968237 0.000001 BFGS: 9866 18:48:29 -1264.968237 0.000001 BFGS: 9867 18:48:29 -1264.968235 0.000020 BFGS: 9868 18:48:29 -1264.968233 0.000001 BFGS: 9869 18:48:29 -1264.968013 0.000082 BFGS: 9870 18:48:29 -1264.968232 0.000001 BFGS: 9871 18:48:29 -1264.968234 0.000020 BFGS: 9872 18:48:30 -1264.968232 0.000001 BFGS: 9873 18:48:30 -1264.968229 0.000020 BFGS: 9874 18:48:30 -1264.968233 0.000001 BFGS: 9875 18:48:30 -1264.968232 0.000001 BFGS: 9876 18:48:30 -1264.968229 0.000020 BFGS: 9877 18:48:31 -1264.968013 0.000082 BFGS: 9878 18:48:31 -1264.968234 0.000001 BFGS: 9879 18:48:31 -1264.968233 0.000001 BFGS: 9880 18:48:31 -1264.968232 0.000001 BFGS: 9881 18:48:31 -1264.968232 0.000001 BFGS: 9882 18:48:31 -1264.968237 0.000001 BFGS: 9883 18:48:32 -1264.968230 0.000020 BFGS: 9884 18:48:32 -1264.968232 0.000001 BFGS: 9885 18:48:32 -1264.968232 0.000001 BFGS: 9886 18:48:32 -1264.968232 0.000001 BFGS: 9887 18:48:33 -1264.968232 0.000001 BFGS: 9888 18:48:33 -1264.968018 0.000082 BFGS: 9889 18:48:33 -1264.968234 0.000001 BFGS: 9890 18:48:33 -1264.968237 0.000001 BFGS: 9891 18:48:33 -1264.968233 0.000001 BFGS: 9892 18:48:33 -1264.968018 0.000082 BFGS: 9893 18:48:34 -1264.968232 0.000001 BFGS: 9894 18:48:34 -1264.968229 0.000020 BFGS: 9895 18:48:34 -1264.968019 0.000084 BFGS: 9896 18:48:34 -1264.968225 0.000001 BFGS: 9897 18:48:34 -1264.968233 0.000001 BFGS: 9898 18:48:35 -1264.968232 0.000001 BFGS: 9899 18:48:35 -1264.968237 0.000001 BFGS: 9900 18:48:35 -1264.968232 0.000001 BFGS: 9901 18:48:35 -1264.968237 0.000001 BFGS: 9902 18:48:36 -1264.968233 0.000001 BFGS: 9903 18:48:36 -1264.968237 0.000001 BFGS: 9904 18:48:36 -1264.968233 0.000001 BFGS: 9905 18:48:36 -1264.968241 0.000001 BFGS: 9906 18:48:37 -1264.968242 0.000001 BFGS: 9907 18:48:37 -1264.968246 0.000001 BFGS: 9908 18:48:37 -1264.968023 0.000082 BFGS: 9909 18:48:37 -1264.968234 0.000020 BFGS: 9910 18:48:38 -1264.968232 0.000001 BFGS: 9911 18:48:38 -1264.968237 0.000001 BFGS: 9912 18:48:38 -1264.968233 0.000001 BFGS: 9913 18:48:38 -1264.968241 0.000001 BFGS: 9914 18:48:39 -1264.968237 0.000001 BFGS: 9915 18:48:39 -1264.968247 0.000001 BFGS: 9916 18:48:39 -1264.968242 0.000001 BFGS: 9917 18:48:40 -1264.968244 0.000020 BFGS: 9918 18:48:40 -1264.968236 0.000020 BFGS: 9919 18:48:40 -1264.968232 0.000001 BFGS: 9920 18:48:40 -1264.968237 0.000001 BFGS: 9921 18:48:40 -1264.968240 0.000020 BFGS: 9922 18:48:41 -1264.968234 0.000001 BFGS: 9923 18:48:41 -1264.968230 0.000020 BFGS: 9924 18:48:41 -1264.968012 0.000082 BFGS: 9925 18:48:41 -1264.968232 0.000001 BFGS: 9926 18:48:42 -1264.968232 0.000001 BFGS: 9927 18:48:42 -1264.968232 0.000001 BFGS: 9928 18:48:42 -1264.968232 0.000001 BFGS: 9929 18:48:42 -1264.968013 0.000082 BFGS: 9930 18:48:43 -1264.968232 0.000001 BFGS: 9931 18:48:43 -1264.968232 0.000001 BFGS: 9932 18:48:43 -1264.968237 0.000001 BFGS: 9933 18:48:43 -1264.968013 0.000082 BFGS: 9934 18:48:43 -1264.968232 0.000001 BFGS: 9935 18:48:44 -1264.968237 0.000001 BFGS: 9936 18:48:44 -1264.968233 0.000001 BFGS: 9937 18:48:44 -1264.968237 0.000001 BFGS: 9938 18:48:44 -1264.968237 0.000001 BFGS: 9939 18:48:45 -1264.968027 0.000082 BFGS: 9940 18:48:45 -1264.968232 0.000001 BFGS: 9941 18:48:45 -1264.968237 0.000001 BFGS: 9942 18:48:45 -1264.968242 0.000001 BFGS: 9943 18:48:46 -1264.968246 0.000001 BFGS: 9944 18:48:46 -1264.968241 0.000001 BFGS: 9945 18:48:46 -1264.968243 0.000001 BFGS: 9946 18:48:46 -1264.968244 0.000020 BFGS: 9947 18:48:47 -1264.968238 0.000001 BFGS: 9948 18:48:47 -1264.968242 0.000001 BFGS: 9949 18:48:47 -1264.968034 0.000084 BFGS: 9950 18:48:47 -1264.968230 0.000020 BFGS: 9951 18:48:48 -1264.968232 0.000001 BFGS: 9952 18:48:48 -1264.968232 0.000001 BFGS: 9953 18:48:48 -1264.968237 0.000001 BFGS: 9954 18:48:48 -1264.968233 0.000001 BFGS: 9955 18:48:48 -1264.968234 0.000020 BFGS: 9956 18:48:49 -1264.968231 0.000020 BFGS: 9957 18:48:49 -1264.968014 0.000082 BFGS: 9958 18:48:49 -1264.968230 0.000020 BFGS: 9959 18:48:49 -1264.968234 0.000002 BFGS: 9960 18:48:49 -1264.968234 0.000001 BFGS: 9961 18:48:50 -1264.968233 0.000001 BFGS: 9962 18:48:50 -1264.968233 0.000001 BFGS: 9963 18:48:50 -1264.968232 0.000001 BFGS: 9964 18:48:50 -1264.968232 0.000001 BFGS: 9965 18:48:50 -1264.968013 0.000082 BFGS: 9966 18:48:50 -1264.968232 0.000001 BFGS: 9967 18:48:51 -1264.968232 0.000001 BFGS: 9968 18:48:51 -1264.968237 0.000001 BFGS: 9969 18:48:51 -1264.968013 0.000082 BFGS: 9970 18:48:51 -1264.968232 0.000001 BFGS: 9971 18:48:52 -1264.968234 0.000020 BFGS: 9972 18:48:52 -1264.968234 0.000001 BFGS: 9973 18:48:52 -1264.968232 0.000001 BFGS: 9974 18:48:52 -1264.968237 0.000001 BFGS: 9975 18:48:52 -1264.968230 0.000020 BFGS: 9976 18:48:52 -1264.968232 0.000001 BFGS: 9977 18:48:52 -1264.968232 0.000001 BFGS: 9978 18:48:53 -1264.968232 0.000001 BFGS: 9979 18:48:53 -1264.968232 0.000001 BFGS: 9980 18:48:53 -1264.968237 0.000001 BFGS: 9981 18:48:53 -1264.968238 0.000001 BFGS: 9982 18:48:53 -1264.968241 0.000001 BFGS: 9983 18:48:53 -1264.968237 0.000001 BFGS: 9984 18:48:53 -1264.968245 0.000020 BFGS: 9985 18:48:53 -1264.968238 0.000001 BFGS: 9986 18:48:54 -1264.968242 0.000001 BFGS: 9987 18:48:54 -1264.968237 0.000001 BFGS: 9988 18:48:54 -1264.968023 0.000082 BFGS: 9989 18:48:54 -1264.968242 0.000001 BFGS: 9990 18:48:55 -1264.968241 0.000001 BFGS: 9991 18:48:55 -1264.968242 0.000001 BFGS: 9992 18:48:55 -1264.968243 0.000001 BFGS: 9993 18:48:55 -1264.968242 0.000001 BFGS: 9994 18:48:55 -1264.968242 0.000001 BFGS: 9995 18:48:55 -1264.968247 0.000001 BFGS: 9996 18:48:55 -1264.968243 0.000001 BFGS: 9997 18:48:55 -1264.968247 0.000001 BFGS: 9998 18:48:55 -1264.968244 0.000001 BFGS: 9999 18:48:56 -1264.968248 0.000001 BFGS: 10000 18:48:56 -1264.968249 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.2649702749666764e-07 eV/Angstrom Maximum stress component: 1.6703587628074986e-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] [5.06143204e-02 7.93492378e-30 1.91424648e-31] [9.49385680e-01 7.48772255e-30 7.95516641e-17] [1.99385680e-01 2.50000000e-01 2.50000000e-01] [3.00614320e-01 2.50000000e-01 2.50000000e-01] [5.06143204e-02 5.00000000e-01 5.00000000e-01] [9.49385680e-01 5.00000000e-01 5.00000000e-01] [1.99385680e-01 7.50000000e-01 7.50000000e-01] [3.00614320e-01 7.50000000e-01 7.50000000e-01] [5.50614320e-01 7.53086290e-30 5.00000000e-01] [4.49385680e-01 7.52816681e-30 5.00000000e-01] [6.99385680e-01 2.50000000e-01 7.50000000e-01] [8.00614320e-01 2.50000000e-01 7.50000000e-01] [5.50614320e-01 5.00000000e-01 0.00000000e+00] [4.49385680e-01 5.00000000e-01 7.95516641e-17] [6.99385680e-01 7.50000000e-01 2.50000000e-01] [8.00614320e-01 7.50000000e-01 2.50000000e-01] [6.62636235e-01 6.35672490e-30 7.95516641e-17] [3.37363765e-01 6.21728772e-30 1.06232270e-31] [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 6.00774640e-30 5.00000000e-01] [8.37363765e-01 6.20881338e-30 5.00000000e-01] [8.73637655e-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] [8.73637655e-02 7.50000000e-01 2.50000000e-01] [4.12636235e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.87086091e-01 0.00000000e+00] [1.00000000e+00 2.12913909e-01 7.95516641e-17] [2.50000000e-01 4.62913909e-01 2.50000000e-01] [2.50000000e-01 3.70860910e-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 3.70860910e-02 7.50000000e-01] [5.00000000e-01 2.87086091e-01 0.00000000e+00] [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] [1.83964817e-01 4.01673133e-01 2.17485049e-01] [8.16035183e-01 5.98326867e-01 2.17485049e-01] [8.16035183e-01 4.01673133e-01 7.82514951e-01] [1.83964817e-01 5.98326867e-01 7.82514951e-01] [6.60351832e-02 8.48326867e-01 3.25149512e-02] [4.33964817e-01 6.51673133e-01 3.25149512e-02] [4.33964817e-01 8.48326867e-01 4.67485049e-01] [6.60351832e-02 6.51673133e-01 4.67485049e-01] [1.83964817e-01 9.01673133e-01 7.17485049e-01] [8.16035183e-01 9.83268669e-02 7.17485049e-01] [8.16035183e-01 9.01673133e-01 2.82514951e-01] [1.83964817e-01 9.83268669e-02 2.82514951e-01] [6.60351832e-02 3.48326867e-01 5.32514951e-01] [4.33964817e-01 1.51673133e-01 5.32514951e-01] [4.33964817e-01 3.48326867e-01 9.67485049e-01] [6.60351832e-02 1.51673133e-01 9.67485049e-01] [6.83964817e-01 4.01673133e-01 7.17485049e-01] [3.16035183e-01 5.98326867e-01 7.17485049e-01] [3.16035183e-01 4.01673133e-01 2.82514951e-01] [6.83964817e-01 5.98326867e-01 2.82514951e-01] [5.66035183e-01 8.48326867e-01 5.32514951e-01] [9.33964817e-01 6.51673133e-01 5.32514951e-01] [9.33964817e-01 8.48326867e-01 9.67485049e-01] [5.66035183e-01 6.51673133e-01 9.67485049e-01] [6.83964817e-01 9.01673133e-01 2.17485049e-01] [3.16035183e-01 9.83268669e-02 2.17485049e-01] [3.16035183e-01 9.01673133e-01 7.82514951e-01] [6.83964817e-01 9.83268669e-02 7.82514951e-01] [5.66035183e-01 3.48326867e-01 3.25149512e-02] [9.33964817e-01 1.51673133e-01 3.25149512e-02] [9.33964817e-01 3.48326867e-01 4.67485049e-01] [5.66035183e-01 1.51673133e-01 4.67485049e-01]] cellpar = Cell([23.356071247001335, 10.300068915668222, 5.5400459127178]) forces = [[-9.65984466e-24 0.00000000e+00 0.00000000e+00] [ 2.41496117e-24 0.00000000e+00 0.00000000e+00] [-7.24488350e-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] [-2.41496117e-24 0.00000000e+00 0.00000000e+00] [-2.41496117e-24 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.65984466e-24 0.00000000e+00 0.00000000e+00] [-1.20748058e-23 0.00000000e+00 0.00000000e+00] [ 7.24488350e-24 0.00000000e+00 0.00000000e+00] [ 4.82992233e-24 0.00000000e+00 0.00000000e+00] [-4.82992233e-24 0.00000000e+00 0.00000000e+00] [ 2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 -8.17145727e-24 2.35820373e-23] [ 2.85976608e-07 -1.27119520e-23 -1.72443631e-23] [ 2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 8.17145727e-24 -2.35820324e-23] [ 2.85976608e-07 1.27119520e-23 1.72443697e-23] [ 2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 -1.27119520e-23 1.72443653e-23] [ 2.85976608e-07 -8.17145727e-24 -2.35820368e-23] [ 2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 0.00000000e+00 0.00000000e+00] [-2.85976608e-07 1.27119520e-23 -1.72443653e-23] [ 2.85976608e-07 8.17145727e-24 2.35820346e-23] [-3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 -4.74225463e-24 2.88802830e-23] [-3.58120245e-07 -9.30949388e-24 -9.83314527e-24] [-3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 4.74224650e-24 -2.88803005e-23] [-3.58120245e-07 9.30947357e-24 9.83316275e-24] [-3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 -9.30950607e-24 9.83316275e-24] [-3.58120245e-07 -4.74224650e-24 -2.88802830e-23] [-3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 0.00000000e+00 0.00000000e+00] [ 3.58120245e-07 9.30948576e-24 -9.83313653e-24] [-3.58120245e-07 4.74225463e-24 2.88802830e-23] [ 0.00000000e+00 2.15423609e-07 0.00000000e+00] [ 0.00000000e+00 -2.15423609e-07 0.00000000e+00] [-5.08705732e-26 -2.15423609e-07 -3.48308845e-23] [-1.54426552e-25 2.15423609e-07 -7.23775091e-25] [ 0.00000000e+00 2.15423609e-07 0.00000000e+00] [ 0.00000000e+00 -2.15423609e-07 0.00000000e+00] [-1.54417340e-25 -2.15423609e-07 7.23787109e-25] [-5.08751794e-26 2.15423609e-07 3.48308922e-23] [ 0.00000000e+00 2.15423609e-07 0.00000000e+00] [ 0.00000000e+00 -2.15423609e-07 0.00000000e+00] [ 5.08751794e-26 -2.15423609e-07 3.48308835e-23] [ 1.54435764e-25 2.15423609e-07 7.23778369e-25] [ 0.00000000e+00 2.15423609e-07 0.00000000e+00] [ 0.00000000e+00 -2.15423609e-07 0.00000000e+00] [ 1.54428855e-25 -2.15423609e-07 -7.23781647e-25] [ 5.08705732e-26 2.15423609e-07 -3.48308867e-23] [ 3.24317428e-07 4.26497027e-07 2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [-3.24317428e-07 -4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 4.26497027e-07 -2.37815135e-07] [ 3.24317428e-07 -4.26497027e-07 2.37815135e-07] [-3.24317428e-07 4.26497027e-07 2.37815135e-07]] stress = [ 1.47830678e-08 -1.67035876e-08 -1.59188925e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.176752597114088 =============================================== ==== 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 18:49:43 -1297.345148 0.952671 BFGS: 1 18:49:43 -1297.762631 0.439491 BFGS: 2 18:49:43 -1297.923553 0.403486 BFGS: 3 18:49:43 -1298.007931 0.341721 BFGS: 4 18:49:43 -1298.076131 0.360015 BFGS: 5 18:49:43 -1298.101509 0.404903 BFGS: 6 18:49:43 -1298.112199 0.409176 BFGS: 7 18:49:43 -1298.122710 0.397901 BFGS: 8 18:49:44 -1298.130983 0.379940 BFGS: 9 18:49:44 -1298.143477 0.355416 BFGS: 10 18:49:44 -1298.157483 0.338464 BFGS: 11 18:49:44 -1298.173293 0.325696 BFGS: 12 18:49:44 -1298.186962 0.315426 BFGS: 13 18:49:44 -1298.204190 0.306399 BFGS: 14 18:49:44 -1298.219212 0.298377 BFGS: 15 18:49:44 -1298.234072 0.291103 BFGS: 16 18:49:44 -1298.252482 0.284322 BFGS: 17 18:49:45 -1298.270723 0.277986 BFGS: 18 18:49:45 -1298.289127 0.271991 BFGS: 19 18:49:45 -1298.307406 0.266273 BFGS: 20 18:49:45 -1298.325174 0.260773 BFGS: 21 18:49:45 -1298.343185 0.255447 BFGS: 22 18:49:46 -1298.360954 0.250258 BFGS: 23 18:49:46 -1298.378253 0.245178 BFGS: 24 18:49:46 -1298.392468 0.240309 BFGS: 25 18:49:46 -1298.409393 0.235379 BFGS: 26 18:49:46 -1298.425690 0.230494 BFGS: 27 18:49:47 -1298.441819 0.225643 BFGS: 28 18:49:47 -1298.453943 0.220984 BFGS: 29 18:49:47 -1298.469120 0.216172 BFGS: 30 18:49:47 -1298.481046 0.211373 BFGS: 31 18:49:48 -1298.492437 0.206694 BFGS: 32 18:49:48 -1298.506413 0.201889 BFGS: 33 18:49:48 -1298.519905 0.197086 BFGS: 34 18:49:48 -1298.532902 0.192284 BFGS: 35 18:49:48 -1298.545676 0.187473 BFGS: 36 18:49:48 -1298.554686 0.182753 BFGS: 37 18:49:48 -1298.566151 0.177947 BFGS: 38 18:49:49 -1298.571534 0.173496 BFGS: 39 18:49:49 -1298.582377 0.168636 BFGS: 40 18:49:49 -1298.592938 0.163757 BFGS: 41 18:49:49 -1298.602729 0.158874 BFGS: 42 18:49:50 -1298.612147 0.153981 BFGS: 43 18:49:50 -1298.621284 0.149076 BFGS: 44 18:49:50 -1298.626668 0.144259 BFGS: 45 18:49:50 -1298.634994 0.139352 BFGS: 46 18:49:50 -1298.642595 0.134416 BFGS: 47 18:49:50 -1298.650029 0.129465 BFGS: 48 18:49:51 -1298.656850 0.124502 BFGS: 49 18:49:51 -1298.660150 0.119744 BFGS: 50 18:49:51 -1298.666235 0.114751 BFGS: 51 18:49:51 -1298.671711 0.109746 BFGS: 52 18:49:52 -1298.676660 0.104734 BFGS: 53 18:49:52 -1298.678502 0.099881 BFGS: 54 18:49:52 -1298.682643 0.094846 BFGS: 55 18:49:52 -1298.675521 0.092743 BFGS: 56 18:49:52 -1298.678931 0.096948 BFGS: 57 18:49:53 -1298.681530 0.101085 BFGS: 58 18:49:53 -1298.684426 0.105143 BFGS: 59 18:49:53 -1298.686578 0.109101 BFGS: 60 18:49:53 -1298.688275 0.112942 BFGS: 61 18:49:54 -1298.689917 0.116644 BFGS: 62 18:49:54 -1298.691118 0.120161 BFGS: 63 18:49:55 -1298.692200 0.123422 BFGS: 64 18:49:55 -1298.689974 0.126305 BFGS: 65 18:49:55 -1298.690850 0.128643 BFGS: 66 18:49:56 -1298.691837 0.130160 BFGS: 67 18:49:56 -1298.693330 0.130607 BFGS: 68 18:49:57 -1298.694704 0.129803 BFGS: 69 18:49:57 -1298.697348 0.127601 BFGS: 70 18:49:58 -1298.700714 0.123840 BFGS: 71 18:49:59 -1298.704810 0.118302 BFGS: 72 18:49:59 -1298.709802 0.110667 BFGS: 73 18:50:00 -1298.715703 0.100412 BFGS: 74 18:50:00 -1298.722187 0.087753 BFGS: 75 18:50:01 -1298.727857 0.075014 BFGS: 76 18:50:01 -1298.732914 0.062198 BFGS: 77 18:50:01 -1298.737215 0.049306 BFGS: 78 18:50:02 -1298.743599 0.037908 BFGS: 79 18:50:02 -1298.746507 0.034089 BFGS: 80 18:50:02 -1298.749739 0.030480 BFGS: 81 18:50:03 -1298.751172 0.027119 BFGS: 82 18:50:03 -1298.751972 0.024202 BFGS: 83 18:50:03 -1298.752056 0.024484 BFGS: 84 18:50:03 -1298.752184 0.026270 BFGS: 85 18:50:03 -1298.752241 0.027270 BFGS: 86 18:50:04 -1298.752307 0.029095 BFGS: 87 18:50:04 -1298.752450 0.031240 BFGS: 88 18:50:04 -1298.752584 0.033741 BFGS: 89 18:50:04 -1298.752736 0.035085 BFGS: 90 18:50:04 -1298.753052 0.034981 BFGS: 91 18:50:04 -1298.753468 0.033614 BFGS: 92 18:50:05 -1298.754156 0.030906 BFGS: 93 18:50:05 -1298.755347 0.032533 BFGS: 94 18:50:05 -1298.756368 0.034747 BFGS: 95 18:50:05 -1298.760446 0.035919 BFGS: 96 18:50:05 -1298.761530 0.036420 BFGS: 97 18:50:06 -1298.763017 0.036263 BFGS: 98 18:50:06 -1298.767132 0.035566 BFGS: 99 18:50:06 -1298.768322 0.034558 BFGS: 100 18:50:06 -1298.769561 0.033138 BFGS: 101 18:50:06 -1298.781573 0.031351 BFGS: 102 18:50:07 -1298.782611 0.029600 BFGS: 103 18:50:07 -1298.780757 0.027678 BFGS: 104 18:50:07 -1298.781860 0.025252 BFGS: 105 18:50:07 -1298.783166 0.022674 BFGS: 106 18:50:07 -1298.784005 0.019948 BFGS: 107 18:50:07 -1298.784751 0.017086 BFGS: 108 18:50:08 -1298.784989 0.014102 BFGS: 109 18:50:08 -1298.785533 0.010995 BFGS: 110 18:50:08 -1298.785952 0.007770 BFGS: 111 18:50:08 -1298.786195 0.004415 BFGS: 112 18:50:08 -1298.789030 0.000876 BFGS: 113 18:50:09 -1298.789150 0.000473 BFGS: 114 18:50:09 -1298.789145 0.000341 BFGS: 115 18:50:09 -1298.789152 0.000049 BFGS: 116 18:50:09 -1298.789150 0.000023 BFGS: 117 18:50:10 -1298.789139 0.000013 BFGS: 118 18:50:10 -1298.789049 0.000045 BFGS: 119 18:50:10 -1298.789132 0.000110 BFGS: 120 18:50:10 -1298.789176 0.000008 BFGS: 121 18:50:10 -1298.789162 0.000001 BFGS: 122 18:50:11 -1298.789171 0.000000 BFGS: 123 18:50:11 -1298.789162 0.000000 BFGS: 124 18:50:11 -1298.789161 0.000000 BFGS: 125 18:50:11 -1298.789074 0.000049 BFGS: 126 18:50:12 -1298.789159 0.000005 BFGS: 127 18:50:12 -1298.789140 0.000005 BFGS: 128 18:50:12 -1298.789162 0.000002 BFGS: 129 18:50:12 -1298.789145 0.000001 BFGS: 130 18:50:12 -1298.789160 0.000001 BFGS: 131 18:50:13 -1298.789152 0.000001 BFGS: 132 18:50:13 -1298.789145 0.000001 BFGS: 133 18:50:13 -1298.789042 0.000050 BFGS: 134 18:50:14 -1298.789173 0.000003 BFGS: 135 18:50:14 -1298.789169 0.000001 BFGS: 136 18:50:14 -1298.789164 0.000001 BFGS: 137 18:50:14 -1298.789166 0.000000 BFGS: 138 18:50:14 -1298.789172 0.000000 BFGS: 139 18:50:15 -1298.789062 0.000051 BFGS: 140 18:50:15 -1298.789155 0.000248 BFGS: 141 18:50:15 -1298.789147 0.000006 BFGS: 142 18:50:15 -1298.789154 0.000001 BFGS: 143 18:50:16 -1298.789153 0.000001 BFGS: 144 18:50:16 -1298.789170 0.000001 BFGS: 145 18:50:16 -1298.789181 0.000001 BFGS: 146 18:50:16 -1298.789062 0.000049 BFGS: 147 18:50:17 -1298.789172 0.000001 BFGS: 148 18:50:17 -1298.789173 0.000001 BFGS: 149 18:50:17 -1298.789174 0.000001 BFGS: 150 18:50:17 -1298.789063 0.000049 BFGS: 151 18:50:18 -1298.789166 0.000005 BFGS: 152 18:50:18 -1298.789054 0.000049 BFGS: 153 18:50:18 -1298.789175 0.000001 BFGS: 154 18:50:18 -1298.789179 0.000001 BFGS: 155 18:50:18 -1298.789168 0.000001 BFGS: 156 18:50:19 -1298.789169 0.000001 BFGS: 157 18:50:19 -1298.789173 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19:05:52 -1298.789066 0.000049 BFGS: 9655 19:05:52 -1298.789183 0.000001 BFGS: 9656 19:05:52 -1298.789181 0.000001 BFGS: 9657 19:05:52 -1298.789181 0.000001 BFGS: 9658 19:05:52 -1298.789181 0.000001 BFGS: 9659 19:05:53 -1298.789066 0.000049 BFGS: 9660 19:05:53 -1298.789182 0.000001 BFGS: 9661 19:05:53 -1298.789181 0.000001 BFGS: 9662 19:05:53 -1298.789182 0.000001 BFGS: 9663 19:05:53 -1298.789177 0.000001 BFGS: 9664 19:05:53 -1298.789181 0.000001 BFGS: 9665 19:05:53 -1298.789178 0.000001 BFGS: 9666 19:05:53 -1298.789182 0.000001 BFGS: 9667 19:05:53 -1298.789178 0.000001 BFGS: 9668 19:05:53 -1298.789177 0.000001 BFGS: 9669 19:05:53 -1298.789178 0.000001 BFGS: 9670 19:05:53 -1298.789181 0.000001 BFGS: 9671 19:05:53 -1298.789178 0.000001 BFGS: 9672 19:05:53 -1298.789176 0.000001 BFGS: 9673 19:05:53 -1298.789176 0.000001 BFGS: 9674 19:05:53 -1298.789179 0.000001 BFGS: 9675 19:05:54 -1298.789177 0.000001 BFGS: 9676 19:05:54 -1298.789064 0.000049 BFGS: 9677 19:05:54 -1298.789182 0.000001 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0.000001 BFGS: 9702 19:05:55 -1298.789066 0.000049 BFGS: 9703 19:05:55 -1298.789069 0.000049 BFGS: 9704 19:05:55 -1298.789069 0.000049 BFGS: 9705 19:05:56 -1298.789184 0.000001 BFGS: 9706 19:05:56 -1298.789184 0.000001 BFGS: 9707 19:05:56 -1298.789184 0.000001 BFGS: 9708 19:05:56 -1298.789183 0.000001 BFGS: 9709 19:05:56 -1298.789183 0.000001 BFGS: 9710 19:05:56 -1298.789181 0.000001 BFGS: 9711 19:05:56 -1298.789181 0.000001 BFGS: 9712 19:05:56 -1298.789181 0.000001 BFGS: 9713 19:05:56 -1298.789183 0.000001 BFGS: 9714 19:05:56 -1298.789176 0.000001 BFGS: 9715 19:05:56 -1298.789182 0.000001 BFGS: 9716 19:05:56 -1298.789178 0.000001 BFGS: 9717 19:05:56 -1298.789176 0.000001 BFGS: 9718 19:05:56 -1298.789063 0.000049 BFGS: 9719 19:05:56 -1298.789182 0.000001 BFGS: 9720 19:05:56 -1298.789182 0.000001 BFGS: 9721 19:05:57 -1298.789068 0.000049 BFGS: 9722 19:05:57 -1298.789067 0.000049 BFGS: 9723 19:05:57 -1298.789184 0.000001 BFGS: 9724 19:05:57 -1298.789069 0.000049 BFGS: 9725 19:05:57 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19:05:58 -1298.789183 0.000001 BFGS: 9750 19:05:58 -1298.789066 0.000049 BFGS: 9751 19:05:58 -1298.789183 0.000001 BFGS: 9752 19:05:58 -1298.789183 0.000001 BFGS: 9753 19:05:58 -1298.789181 0.000001 BFGS: 9754 19:05:58 -1298.789181 0.000001 BFGS: 9755 19:05:58 -1298.789181 0.000001 BFGS: 9756 19:05:58 -1298.789176 0.000001 BFGS: 9757 19:05:58 -1298.789181 0.000001 BFGS: 9758 19:05:58 -1298.789178 0.000001 BFGS: 9759 19:05:58 -1298.789066 0.000049 BFGS: 9760 19:05:58 -1298.789181 0.000001 BFGS: 9761 19:05:58 -1298.789181 0.000001 BFGS: 9762 19:05:58 -1298.789062 0.000049 BFGS: 9763 19:05:58 -1298.789183 0.000001 BFGS: 9764 19:05:58 -1298.789066 0.000049 BFGS: 9765 19:05:58 -1298.789184 0.000001 BFGS: 9766 19:05:58 -1298.789067 0.000049 BFGS: 9767 19:05:59 -1298.789184 0.000001 BFGS: 9768 19:05:59 -1298.789184 0.000001 BFGS: 9769 19:05:59 -1298.789067 0.000049 BFGS: 9770 19:05:59 -1298.789184 0.000001 BFGS: 9771 19:05:59 -1298.789184 0.000001 BFGS: 9772 19:05:59 -1298.789182 0.000001 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0.000001 BFGS: 9797 19:06:00 -1298.789179 0.000001 BFGS: 9798 19:06:00 -1298.789182 0.000001 BFGS: 9799 19:06:00 -1298.789178 0.000001 BFGS: 9800 19:06:00 -1298.789177 0.000001 BFGS: 9801 19:06:00 -1298.789183 0.000001 BFGS: 9802 19:06:00 -1298.789177 0.000001 BFGS: 9803 19:06:00 -1298.789178 0.000001 BFGS: 9804 19:06:00 -1298.789177 0.000001 BFGS: 9805 19:06:00 -1298.789063 0.000049 BFGS: 9806 19:06:00 -1298.789182 0.000001 BFGS: 9807 19:06:00 -1298.789182 0.000001 BFGS: 9808 19:06:00 -1298.789181 0.000001 BFGS: 9809 19:06:00 -1298.789178 0.000001 BFGS: 9810 19:06:00 -1298.789181 0.000001 BFGS: 9811 19:06:00 -1298.789178 0.000001 BFGS: 9812 19:06:01 -1298.789177 0.000001 BFGS: 9813 19:06:01 -1298.789176 0.000001 BFGS: 9814 19:06:01 -1298.789182 0.000001 BFGS: 9815 19:06:01 -1298.789061 0.000049 BFGS: 9816 19:06:01 -1298.789182 0.000001 BFGS: 9817 19:06:01 -1298.789181 0.000001 BFGS: 9818 19:06:01 -1298.789176 0.000001 BFGS: 9819 19:06:01 -1298.789180 0.000001 BFGS: 9820 19:06:01 -1298.789176 0.000001 BFGS: 9821 19:06:01 -1298.789182 0.000001 BFGS: 9822 19:06:01 -1298.789062 0.000049 BFGS: 9823 19:06:01 -1298.789182 0.000001 BFGS: 9824 19:06:01 -1298.789181 0.000001 BFGS: 9825 19:06:01 -1298.789181 0.000001 BFGS: 9826 19:06:01 -1298.789176 0.000001 BFGS: 9827 19:06:01 -1298.789181 0.000001 BFGS: 9828 19:06:01 -1298.789063 0.000049 BFGS: 9829 19:06:01 -1298.789182 0.000001 BFGS: 9830 19:06:01 -1298.789181 0.000001 BFGS: 9831 19:06:01 -1298.789181 0.000001 BFGS: 9832 19:06:01 -1298.789181 0.000001 BFGS: 9833 19:06:01 -1298.789176 0.000001 BFGS: 9834 19:06:01 -1298.789181 0.000001 BFGS: 9835 19:06:01 -1298.789176 0.000001 BFGS: 9836 19:06:01 -1298.789178 0.000001 BFGS: 9837 19:06:01 -1298.789181 0.000001 BFGS: 9838 19:06:02 -1298.789176 0.000001 BFGS: 9839 19:06:02 -1298.789178 0.000001 BFGS: 9840 19:06:02 -1298.789066 0.000049 BFGS: 9841 19:06:02 -1298.789182 0.000001 BFGS: 9842 19:06:02 -1298.789066 0.000049 BFGS: 9843 19:06:02 -1298.789067 0.000049 BFGS: 9844 19:06:02 -1298.789184 0.000001 BFGS: 9845 19:06:02 -1298.789068 0.000049 BFGS: 9846 19:06:02 -1298.789183 0.000001 BFGS: 9847 19:06:02 -1298.789184 0.000001 BFGS: 9848 19:06:02 -1298.789183 0.000001 BFGS: 9849 19:06:02 -1298.789066 0.000049 BFGS: 9850 19:06:02 -1298.789184 0.000001 BFGS: 9851 19:06:02 -1298.789183 0.000001 BFGS: 9852 19:06:02 -1298.789182 0.000001 BFGS: 9853 19:06:02 -1298.789182 0.000001 BFGS: 9854 19:06:02 -1298.789066 0.000049 BFGS: 9855 19:06:02 -1298.789068 0.000049 BFGS: 9856 19:06:02 -1298.789184 0.000001 BFGS: 9857 19:06:02 -1298.789184 0.000001 BFGS: 9858 19:06:02 -1298.789183 0.000001 BFGS: 9859 19:06:02 -1298.789182 0.000001 BFGS: 9860 19:06:02 -1298.789181 0.000001 BFGS: 9861 19:06:02 -1298.789181 0.000001 BFGS: 9862 19:06:02 -1298.789066 0.000049 BFGS: 9863 19:06:02 -1298.789183 0.000001 BFGS: 9864 19:06:02 -1298.789182 0.000001 BFGS: 9865 19:06:03 -1298.789181 0.000001 BFGS: 9866 19:06:03 -1298.789066 0.000049 BFGS: 9867 19:06:03 -1298.789183 0.000001 BFGS: 9868 19:06:03 -1298.789181 0.000001 BFGS: 9869 19:06:03 -1298.789182 0.000001 BFGS: 9870 19:06:03 -1298.789066 0.000049 BFGS: 9871 19:06:03 -1298.789182 0.000001 BFGS: 9872 19:06:03 -1298.789182 0.000001 BFGS: 9873 19:06:03 -1298.789182 0.000001 BFGS: 9874 19:06:03 -1298.789181 0.000001 BFGS: 9875 19:06:03 -1298.789181 0.000001 BFGS: 9876 19:06:03 -1298.789176 0.000001 BFGS: 9877 19:06:03 -1298.789068 0.000049 BFGS: 9878 19:06:03 -1298.789183 0.000001 BFGS: 9879 19:06:03 -1298.789182 0.000001 BFGS: 9880 19:06:03 -1298.789181 0.000001 BFGS: 9881 19:06:03 -1298.789181 0.000001 BFGS: 9882 19:06:03 -1298.789176 0.000001 BFGS: 9883 19:06:03 -1298.789183 0.000001 BFGS: 9884 19:06:03 -1298.789177 0.000001 BFGS: 9885 19:06:03 -1298.789180 0.000001 BFGS: 9886 19:06:03 -1298.789178 0.000001 BFGS: 9887 19:06:03 -1298.789177 0.000001 BFGS: 9888 19:06:03 -1298.789181 0.000001 BFGS: 9889 19:06:03 -1298.789178 0.000001 BFGS: 9890 19:06:04 -1298.789176 0.000001 BFGS: 9891 19:06:04 -1298.789176 0.000001 BFGS: 9892 19:06:04 -1298.789183 0.000001 BFGS: 9893 19:06:04 -1298.789176 0.000001 BFGS: 9894 19:06:04 -1298.789177 0.000001 BFGS: 9895 19:06:04 -1298.789176 0.000001 BFGS: 9896 19:06:04 -1298.789176 0.000001 BFGS: 9897 19:06:04 -1298.789178 0.000001 BFGS: 9898 19:06:04 -1298.789180 0.000001 BFGS: 9899 19:06:04 -1298.789178 0.000001 BFGS: 9900 19:06:04 -1298.789061 0.000049 BFGS: 9901 19:06:04 -1298.789182 0.000001 BFGS: 9902 19:06:04 -1298.789181 0.000001 BFGS: 9903 19:06:04 -1298.789176 0.000001 BFGS: 9904 19:06:04 -1298.789066 0.000049 BFGS: 9905 19:06:04 -1298.789182 0.000001 BFGS: 9906 19:06:04 -1298.789181 0.000001 BFGS: 9907 19:06:04 -1298.789181 0.000001 BFGS: 9908 19:06:04 -1298.789181 0.000001 BFGS: 9909 19:06:04 -1298.789061 0.000049 BFGS: 9910 19:06:04 -1298.789182 0.000001 BFGS: 9911 19:06:04 -1298.789181 0.000001 BFGS: 9912 19:06:04 -1298.789182 0.000001 BFGS: 9913 19:06:04 -1298.789181 0.000001 BFGS: 9914 19:06:05 -1298.789066 0.000049 BFGS: 9915 19:06:05 -1298.789182 0.000001 BFGS: 9916 19:06:05 -1298.789181 0.000001 BFGS: 9917 19:06:05 -1298.789182 0.000001 BFGS: 9918 19:06:05 -1298.789181 0.000001 BFGS: 9919 19:06:05 -1298.789181 0.000001 BFGS: 9920 19:06:05 -1298.789176 0.000001 BFGS: 9921 19:06:05 -1298.789181 0.000001 BFGS: 9922 19:06:05 -1298.789176 0.000001 BFGS: 9923 19:06:05 -1298.789066 0.000049 BFGS: 9924 19:06:05 -1298.789182 0.000001 BFGS: 9925 19:06:05 -1298.789181 0.000001 BFGS: 9926 19:06:05 -1298.789181 0.000001 BFGS: 9927 19:06:05 -1298.789067 0.000049 BFGS: 9928 19:06:05 -1298.789182 0.000001 BFGS: 9929 19:06:05 -1298.789182 0.000001 BFGS: 9930 19:06:05 -1298.789181 0.000001 BFGS: 9931 19:06:05 -1298.789181 0.000001 BFGS: 9932 19:06:05 -1298.789181 0.000001 BFGS: 9933 19:06:05 -1298.789176 0.000001 BFGS: 9934 19:06:05 -1298.789181 0.000001 BFGS: 9935 19:06:05 -1298.789178 0.000001 BFGS: 9936 19:06:05 -1298.789181 0.000001 BFGS: 9937 19:06:05 -1298.789061 0.000049 BFGS: 9938 19:06:05 -1298.789182 0.000001 BFGS: 9939 19:06:06 -1298.789181 0.000001 BFGS: 9940 19:06:06 -1298.789182 0.000001 BFGS: 9941 19:06:06 -1298.789066 0.000049 BFGS: 9942 19:06:06 -1298.789182 0.000001 BFGS: 9943 19:06:06 -1298.789066 0.000049 BFGS: 9944 19:06:06 -1298.789069 0.000049 BFGS: 9945 19:06:06 -1298.789183 0.000001 BFGS: 9946 19:06:06 -1298.789184 0.000001 BFGS: 9947 19:06:06 -1298.789183 0.000001 BFGS: 9948 19:06:06 -1298.789183 0.000001 BFGS: 9949 19:06:06 -1298.789182 0.000001 BFGS: 9950 19:06:06 -1298.789066 0.000049 BFGS: 9951 19:06:06 -1298.789183 0.000001 BFGS: 9952 19:06:06 -1298.789183 0.000001 BFGS: 9953 19:06:06 -1298.789067 0.000049 BFGS: 9954 19:06:06 -1298.789184 0.000001 BFGS: 9955 19:06:06 -1298.789182 0.000001 BFGS: 9956 19:06:06 -1298.789183 0.000001 BFGS: 9957 19:06:06 -1298.789181 0.000001 BFGS: 9958 19:06:06 -1298.789067 0.000049 BFGS: 9959 19:06:07 -1298.789182 0.000001 BFGS: 9960 19:06:07 -1298.789183 0.000001 BFGS: 9961 19:06:07 -1298.789182 0.000001 BFGS: 9962 19:06:07 -1298.789181 0.000001 BFGS: 9963 19:06:07 -1298.789182 0.000001 BFGS: 9964 19:06:07 -1298.789068 0.000049 BFGS: 9965 19:06:07 -1298.789183 0.000001 BFGS: 9966 19:06:07 -1298.789067 0.000049 BFGS: 9967 19:06:07 -1298.789184 0.000001 BFGS: 9968 19:06:07 -1298.789183 0.000001 BFGS: 9969 19:06:07 -1298.789183 0.000001 BFGS: 9970 19:06:07 -1298.789181 0.000001 BFGS: 9971 19:06:07 -1298.789067 0.000049 BFGS: 9972 19:06:07 -1298.789182 0.000001 BFGS: 9973 19:06:07 -1298.789068 0.000049 BFGS: 9974 19:06:08 -1298.789184 0.000001 BFGS: 9975 19:06:08 -1298.789069 0.000049 BFGS: 9976 19:06:08 -1298.789184 0.000001 BFGS: 9977 19:06:08 -1298.789069 0.000049 BFGS: 9978 19:06:08 -1298.789069 0.000049 BFGS: 9979 19:06:08 -1298.789069 0.000049 BFGS: 9980 19:06:08 -1298.789185 0.000001 BFGS: 9981 19:06:08 -1298.789184 0.000001 BFGS: 9982 19:06:08 -1298.789184 0.000001 BFGS: 9983 19:06:08 -1298.789184 0.000001 BFGS: 9984 19:06:08 -1298.789184 0.000001 BFGS: 9985 19:06:08 -1298.789068 0.000049 BFGS: 9986 19:06:08 -1298.789069 0.000049 BFGS: 9987 19:06:08 -1298.789184 0.000001 BFGS: 9988 19:06:08 -1298.789184 0.000001 BFGS: 9989 19:06:08 -1298.789184 0.000001 BFGS: 9990 19:06:09 -1298.789183 0.000001 BFGS: 9991 19:06:09 -1298.789182 0.000001 BFGS: 9992 19:06:09 -1298.789069 0.000049 BFGS: 9993 19:06:09 -1298.789184 0.000001 BFGS: 9994 19:06:09 -1298.789183 0.000001 BFGS: 9995 19:06:09 -1298.789183 0.000001 BFGS: 9996 19:06:09 -1298.789069 0.000049 BFGS: 9997 19:06:09 -1298.789184 0.000001 BFGS: 9998 19:06:09 -1298.789183 0.000001 BFGS: 9999 19:06:09 -1298.789183 0.000001 BFGS: 10000 19:06:09 -1298.789183 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.21934773350978e-07 eV/Angstrom Maximum stress component: 4.704211025145856e-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] [8.00514620e-01 2.52868129e-30 0.00000000e+00] [1.99485380e-01 0.00000000e+00 0.00000000e+00] [4.49485380e-01 2.50000000e-01 2.50000000e-01] [5.05146203e-02 2.50000000e-01 2.50000000e-01] [8.00514620e-01 5.00000000e-01 5.00000000e-01] [1.99485380e-01 5.00000000e-01 5.00000000e-01] [4.49485380e-01 7.50000000e-01 7.50000000e-01] [5.05146203e-02 7.50000000e-01 7.50000000e-01] [3.00514620e-01 0.00000000e+00 5.00000000e-01] [6.99485380e-01 2.20512524e-30 5.00000000e-01] [9.49485380e-01 2.50000000e-01 7.50000000e-01] [5.50514620e-01 2.50000000e-01 7.50000000e-01] [3.00514620e-01 5.00000000e-01 0.00000000e+00] [6.99485380e-01 5.00000000e-01 0.00000000e+00] [9.49485380e-01 7.50000000e-01 2.50000000e-01] [5.50514620e-01 7.50000000e-01 2.50000000e-01] [3.34876698e-01 0.00000000e+00 0.00000000e+00] [6.65123302e-01 0.00000000e+00 0.00000000e+00] [9.15123302e-01 2.50000000e-01 2.50000000e-01] [5.84876698e-01 2.50000000e-01 2.50000000e-01] [3.34876698e-01 5.00000000e-01 5.00000000e-01] [6.65123302e-01 5.00000000e-01 5.00000000e-01] [9.15123302e-01 7.50000000e-01 7.50000000e-01] [5.84876698e-01 7.50000000e-01 7.50000000e-01] [8.34876698e-01 7.93589462e-31 5.00000000e-01] [1.65123302e-01 0.00000000e+00 5.00000000e-01] [4.15123302e-01 2.50000000e-01 7.50000000e-01] [8.48766985e-02 2.50000000e-01 7.50000000e-01] [8.34876698e-01 5.00000000e-01 0.00000000e+00] [1.65123302e-01 5.00000000e-01 0.00000000e+00] [4.15123302e-01 7.50000000e-01 2.50000000e-01] [8.48766985e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.72181016e-01 0.00000000e+00] [1.00000000e+00 1.27818984e-01 0.00000000e+00] [2.50000000e-01 3.77818984e-01 2.50000000e-01] [2.50000000e-01 1.22181016e-01 2.50000000e-01] [1.00000000e+00 3.72181016e-01 5.00000000e-01] [1.00000000e+00 6.27818984e-01 5.00000000e-01] [2.50000000e-01 8.77818984e-01 7.50000000e-01] [2.50000000e-01 6.22181016e-01 7.50000000e-01] [5.00000000e-01 8.72181016e-01 5.00000000e-01] [5.00000000e-01 1.27818984e-01 5.00000000e-01] [7.50000000e-01 3.77818984e-01 7.50000000e-01] [7.50000000e-01 1.22181016e-01 7.50000000e-01] [5.00000000e-01 3.72181016e-01 1.72156605e-31] [5.00000000e-01 6.27818984e-01 0.00000000e+00] [7.50000000e-01 8.77818984e-01 2.50000000e-01] [7.50000000e-01 6.22181016e-01 2.50000000e-01] [4.32829637e-01 1.83995271e-01 4.93459835e-01] [5.67170363e-01 8.16004729e-01 4.93459835e-01] [5.67170363e-01 1.83995271e-01 5.06540165e-01] [4.32829637e-01 8.16004729e-01 5.06540165e-01] [8.17170363e-01 6.60047289e-02 7.56540165e-01] [6.82829637e-01 4.33995271e-01 7.56540165e-01] [6.82829637e-01 6.60047289e-02 7.43459835e-01] [8.17170363e-01 4.33995271e-01 7.43459835e-01] [4.32829637e-01 6.83995271e-01 9.93459835e-01] [5.67170363e-01 3.16004729e-01 9.93459835e-01] [5.67170363e-01 6.83995271e-01 6.54016512e-03] [4.32829637e-01 3.16004729e-01 6.54016512e-03] [8.17170363e-01 5.66004729e-01 2.56540165e-01] [6.82829637e-01 9.33995271e-01 2.56540165e-01] [6.82829637e-01 5.66004729e-01 2.43459835e-01] [8.17170363e-01 9.33995271e-01 2.43459835e-01] [9.32829637e-01 1.83995271e-01 9.93459835e-01] [6.71703626e-02 8.16004729e-01 9.93459835e-01] [6.71703626e-02 1.83995271e-01 6.54016512e-03] [9.32829637e-01 8.16004729e-01 6.54016512e-03] [3.17170363e-01 6.60047289e-02 2.56540165e-01] [1.82829637e-01 4.33995271e-01 2.56540165e-01] [1.82829637e-01 6.60047289e-02 2.43459835e-01] [3.17170363e-01 4.33995271e-01 2.43459835e-01] [9.32829637e-01 6.83995271e-01 4.93459835e-01] [6.71703626e-02 3.16004729e-01 4.93459835e-01] [6.71703626e-02 6.83995271e-01 5.06540165e-01] [9.32829637e-01 3.16004729e-01 5.06540165e-01] [3.17170363e-01 5.66004729e-01 7.56540165e-01] [1.82829637e-01 9.33995271e-01 7.56540165e-01] [1.82829637e-01 5.66004729e-01 7.43459835e-01] [3.17170363e-01 9.33995271e-01 7.43459835e-01]] cellpar = Cell([21.125294577471053, 14.99773563721791, 4.944326704703982]) forces = [[ 0.00000000e+00 -2.36622546e-29 0.00000000e+00] [-4.16622975e-29 6.80289820e-29 4.93642608e-29] [-3.33298380e-29 -7.09867639e-29 -3.51034744e-29] [-6.66596760e-29 2.36622546e-29 0.00000000e+00] [-3.33298380e-29 0.00000000e+00 -4.87548255e-29] [ 7.08259058e-29 2.36622546e-29 -3.90038604e-30] [-3.33298380e-29 2.36622546e-29 -1.56015442e-29] [-3.33298380e-29 -2.36622546e-29 -6.24061766e-29] [-9.99895140e-29 0.00000000e+00 3.12030883e-29] [-1.66649190e-29 8.28178912e-29 1.56015442e-29] [-3.71054837e-29 1.62678001e-29 2.43774127e-30] [ 0.00000000e+00 3.54933819e-29 -3.90038604e-30] [ 0.00000000e+00 3.69722728e-30 1.34075770e-29] [-6.66596760e-29 2.36622546e-29 0.00000000e+00] [-2.49973785e-29 2.36622546e-29 -1.56015442e-29] [ 1.06238859e-28 7.39445457e-30 -1.75517372e-29] [-1.21684522e-07 2.66200364e-28 9.36092650e-29] [ 1.21684522e-07 6.21134184e-29 -3.90038604e-30] [ 1.21684522e-07 -1.41973528e-28 -1.56015442e-28] [-1.21684522e-07 -1.41973528e-28 -1.24812353e-28] [-1.21684522e-07 -4.73245092e-29 1.56015442e-28] [ 1.21684522e-07 1.41973528e-28 1.24812353e-28] [ 1.21684522e-07 -2.66200364e-28 -3.12030883e-29] [-1.21684522e-07 -1.57686744e-28 6.82567557e-29] [-1.21684522e-07 -6.50712002e-29 9.16590719e-29] [ 1.21684522e-07 1.06480146e-28 9.75096510e-29] [ 1.21684522e-07 2.36622546e-29 6.24061766e-29] [-1.21684522e-07 4.73245092e-29 1.56015442e-28] [-1.21684522e-07 -2.36622546e-29 -6.24061766e-29] [ 1.21684522e-07 -4.73245092e-29 -1.56015442e-28] [ 1.21684522e-07 -2.95778183e-29 -1.54065249e-28] [-1.21684522e-07 -1.18311273e-29 -1.60890924e-28] [-1.61138631e-07 5.02822911e-29 -3.51034744e-29] [ 1.61138631e-07 5.91556366e-30 1.56015442e-29] [ 1.61138631e-07 7.09867639e-29 1.56015442e-29] [-1.61138631e-07 -7.09867639e-29 -7.80077208e-29] [-1.61138631e-07 -7.09867639e-29 -1.56015442e-29] [ 1.61138631e-07 7.09867639e-29 7.80077208e-29] [ 1.61138631e-07 -4.88034002e-29 3.51034744e-29] [-1.61138631e-07 8.87334548e-29 -4.48544395e-29] [-1.61138631e-07 1.05001255e-28 -3.70536674e-29] [ 1.61138631e-07 1.36057964e-28 3.90038604e-29] [ 1.61138631e-07 -1.65635782e-28 1.56015442e-29] [-1.61138631e-07 -7.09867639e-29 1.56015442e-29] [-1.61138631e-07 1.65635782e-28 7.80077208e-29] [ 1.61138631e-07 7.09867639e-29 7.80077208e-29] [ 1.61138631e-07 -1.04261809e-28 5.85057906e-30] [-1.61138631e-07 -1.36057964e-28 -7.80077208e-30] [ 9.99895140e-29 -7.21934773e-07 0.00000000e+00] [-9.99895140e-29 7.21934773e-07 0.00000000e+00] [ 9.99895140e-29 7.21934773e-07 1.17011581e-29] [-3.33298380e-29 -7.21934773e-07 -9.75096510e-31] [-8.33245950e-29 -7.21934773e-07 3.90038604e-30] [ 4.99947570e-29 7.21934773e-07 3.90038604e-30] [-3.33298380e-29 7.21934773e-07 -2.92528953e-30] [ 9.99895140e-29 -7.21934773e-07 0.00000000e+00] [-1.66649190e-29 -7.21934773e-07 4.38793429e-30] [ 1.16654433e-28 7.21934773e-07 5.85057906e-30] [ 4.99947570e-29 7.21934773e-07 5.85057906e-30] [ 5.83272165e-29 -7.21934773e-07 -4.02227310e-30] [-4.99947570e-29 -7.21934773e-07 9.50719097e-30] [-4.99947570e-29 7.21934773e-07 6.82567557e-30] [ 1.66649190e-29 7.21934773e-07 -8.37973563e-31] [ 1.66649190e-29 -7.21934773e-07 -5.85057906e-30] [-3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 5.70964069e-08] [ 3.54646813e-07 2.63781502e-07 5.70964069e-08] [-3.54646813e-07 -2.63781502e-07 5.70964069e-08] [-3.54646813e-07 2.63781502e-07 -5.70964069e-08] [ 3.54646813e-07 -2.63781502e-07 -5.70964069e-08]] stress = [1.76675391e-08 2.15440128e-08 4.70421103e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.529053994695142 =============================================== 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