element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] 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 = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 23:24:49 -656.789136 0.587349 BFGS: 1 23:24:49 -656.875586 0.420137 BFGS: 2 23:24:50 -656.943848 0.214781 BFGS: 3 23:24:50 -656.957661 0.203952 BFGS: 4 23:24:51 -656.963588 0.188709 BFGS: 5 23:24:51 -656.965581 0.188925 BFGS: 6 23:24:52 -656.972698 0.180816 BFGS: 7 23:24:53 -656.979035 0.162229 BFGS: 8 23:24:54 -656.987327 0.132449 BFGS: 9 23:24:55 -656.990862 0.113616 BFGS: 10 23:24:55 -656.994782 0.097574 BFGS: 11 23:24:56 -656.999526 0.116144 BFGS: 12 23:24:57 -657.001700 0.122494 BFGS: 13 23:24:57 -657.004824 0.064262 BFGS: 14 23:24:58 -657.005705 0.039320 BFGS: 15 23:24:58 -657.006033 0.035247 BFGS: 16 23:24:59 -657.006442 0.036224 BFGS: 17 23:24:59 -657.007272 0.052291 BFGS: 18 23:25:00 -657.008317 0.046135 BFGS: 19 23:25:00 -657.009417 0.034423 BFGS: 20 23:25:00 -657.009657 0.030895 BFGS: 21 23:25:01 -657.009856 0.023210 BFGS: 22 23:25:02 -657.010137 0.026007 BFGS: 23 23:25:02 -657.010469 0.019257 BFGS: 24 23:25:04 -657.010424 0.018232 BFGS: 25 23:25:05 -657.010381 0.017506 BFGS: 26 23:25:06 -657.010408 0.016972 BFGS: 27 23:25:07 -657.010442 0.015946 BFGS: 28 23:25:08 -657.010566 0.022223 BFGS: 29 23:25:08 -657.010923 0.035895 BFGS: 30 23:25:09 -657.011501 0.049164 BFGS: 31 23:25:09 -657.009746 0.049790 BFGS: 32 23:25:10 -657.010346 0.030450 BFGS: 33 23:25:10 -657.011921 0.019887 BFGS: 34 23:25:10 -657.011970 0.018898 BFGS: 35 23:25:11 -657.011980 0.018184 BFGS: 36 23:25:11 -657.010603 0.017028 BFGS: 37 23:25:12 -657.010693 0.014408 BFGS: 38 23:25:12 -657.010835 0.013555 BFGS: 39 23:25:13 -657.011521 0.026822 BFGS: 40 23:25:13 -657.013057 0.034117 BFGS: 41 23:25:14 -657.013650 0.037681 BFGS: 42 23:25:15 -657.015792 0.038059 BFGS: 43 23:25:15 -657.018119 0.037459 BFGS: 44 23:25:16 -657.018906 0.035648 BFGS: 45 23:25:16 -657.019714 0.033386 BFGS: 46 23:25:17 -657.020397 0.031116 BFGS: 47 23:25:18 -657.019681 0.028952 BFGS: 48 23:25:19 -657.020299 0.027423 BFGS: 49 23:25:19 -657.022209 0.025473 BFGS: 50 23:25:20 -657.022853 0.024112 BFGS: 51 23:25:20 -657.023420 0.022356 BFGS: 52 23:25:20 -657.024167 0.020569 BFGS: 53 23:25:20 -657.024638 0.018666 BFGS: 54 23:25:20 -657.019667 0.016737 BFGS: 55 23:25:20 -657.014749 0.015241 BFGS: 56 23:25:20 -657.016550 0.014411 BFGS: 57 23:25:20 -657.016961 0.013629 BFGS: 58 23:25:20 -657.016156 0.012215 BFGS: 59 23:25:20 -657.016481 0.010703 BFGS: 60 23:25:21 -657.016889 0.008223 BFGS: 61 23:25:21 -657.017116 0.005863 BFGS: 62 23:25:21 -657.018640 0.001386 BFGS: 63 23:25:21 -657.020067 0.002569 BFGS: 64 23:25:21 -657.020077 0.000555 BFGS: 65 23:25:21 -657.020079 0.000159 BFGS: 66 23:25:21 -657.020074 0.000052 BFGS: 67 23:25:22 -657.020381 0.000103 BFGS: 68 23:25:22 -657.020062 0.000198 BFGS: 69 23:25:23 -657.020066 0.000022 BFGS: 70 23:25:24 -657.020079 0.000015 BFGS: 71 23:25:25 -657.020082 0.000014 BFGS: 72 23:25:25 -657.020085 0.000006 BFGS: 73 23:25:26 -657.020381 0.000098 BFGS: 74 23:25:27 -657.020080 0.000003 BFGS: 75 23:25:28 -657.020091 0.000003 BFGS: 76 23:25:28 -657.020081 0.000003 BFGS: 77 23:25:29 -657.020098 0.001098 BFGS: 78 23:25:30 -657.020076 0.000235 BFGS: 79 23:25:30 -657.020084 0.000023 BFGS: 80 23:25:31 -657.020084 0.000013 BFGS: 81 23:25:32 -657.020078 0.000010 BFGS: 82 23:25:32 -657.020068 0.000011 BFGS: 83 23:25:33 -657.020080 0.000012 BFGS: 84 23:25:34 -657.020388 0.000097 BFGS: 85 23:25:35 -657.020078 0.000012 BFGS: 86 23:25:36 -657.020071 0.000008 BFGS: 87 23:25:37 -657.020070 0.000010 BFGS: 88 23:25:38 -657.020074 0.000010 BFGS: 89 23:25:39 -657.020063 0.000009 BFGS: 90 23:25:40 -657.020067 0.000010 BFGS: 91 23:25:40 -657.020385 0.000102 BFGS: 92 23:25:40 -657.020072 0.000093 BFGS: 93 23:25:41 -657.019991 0.000115 BFGS: 94 23:25:41 -657.020088 0.000160 BFGS: 95 23:25:42 -657.020380 0.000116 BFGS: 96 23:25:42 -657.020391 0.000090 BFGS: 97 23:25:43 -657.020077 0.000015 BFGS: 98 23:25:44 -657.020064 0.000013 BFGS: 99 23:25:44 -657.020385 0.000109 BFGS: 100 23:25:45 -657.020076 0.000010 BFGS: 101 23:25:46 -657.020075 0.000011 BFGS: 102 23:25:47 -657.020074 0.000013 BFGS: 103 23:25:47 -657.020074 0.000013 BFGS: 104 23:25:48 -657.020384 0.000111 BFGS: 105 23:25:49 -657.020070 0.000013 BFGS: 106 23:25:50 -657.020073 0.000013 BFGS: 107 23:25:51 -657.020075 0.000013 BFGS: 108 23:25:52 -657.020077 0.000013 BFGS: 109 23:25:53 -657.020075 0.000013 BFGS: 110 23:25:54 -657.020069 0.000013 BFGS: 111 23:25:55 -657.020070 0.000013 BFGS: 112 23:25:56 -657.020380 0.000089 BFGS: 113 23:25:57 -657.020375 0.000111 BFGS: 114 23:25:58 -657.020071 0.000013 BFGS: 115 23:25:59 -657.020077 0.000013 BFGS: 116 23:25:59 -657.020073 0.000013 BFGS: 117 23:26:00 -657.019981 0.000120 BFGS: 118 23:26:01 -657.020068 0.000012 BFGS: 119 23:26:01 -657.020085 0.000015 BFGS: 120 23:26:02 -657.020070 0.000013 BFGS: 121 23:26:03 -657.020066 0.000013 BFGS: 122 23:26:04 -657.020378 0.000111 BFGS: 123 23:26:04 -657.020074 0.000014 BFGS: 124 23:26:05 -657.020074 0.000014 BFGS: 125 23:26:05 -657.020064 0.000013 BFGS: 126 23:26:06 -657.020065 0.000013 BFGS: 127 23:26:07 -657.020066 0.000013 BFGS: 128 23:26:07 -657.020070 0.000013 BFGS: 129 23:26:08 -657.020066 0.000013 BFGS: 130 23:26:09 -657.020382 0.000111 BFGS: 131 23:26:10 -657.020068 0.000015 BFGS: 132 23:26:11 -657.020071 0.000014 BFGS: 133 23:26:11 -657.020062 0.000013 BFGS: 134 23:26:12 -657.020065 0.000012 BFGS: 135 23:26:13 -657.020065 0.000013 BFGS: 136 23:26:13 -657.020377 0.000111 BFGS: 137 23:26:14 -657.020378 0.000111 BFGS: 138 23:26:14 -657.020069 0.000013 BFGS: 139 23:26:15 -657.020067 0.000013 BFGS: 140 23:26:16 -657.020064 0.000013 BFGS: 141 23:26:16 -657.020065 0.000013 BFGS: 142 23:26:17 -657.020373 0.000111 BFGS: 143 23:26:18 -657.020269 0.000161 BFGS: 144 23:26:18 -657.020075 0.000013 BFGS: 145 23:26:19 -657.020085 0.000013 BFGS: 146 23:26:20 -657.020079 0.000013 BFGS: 147 23:26:21 -657.020075 0.000013 BFGS: 148 23:26:22 -657.020075 0.000013 BFGS: 149 23:26:23 -657.020075 0.000013 BFGS: 150 23:26:24 -657.020075 0.000013 BFGS: 151 23:26:25 -657.020075 0.000013 BFGS: 152 23:26:25 -657.020075 0.000013 BFGS: 153 23:26:25 -657.020075 0.000013 BFGS: 154 23:26:26 -657.020075 0.000013 BFGS: 155 23:26:27 -657.020075 0.000013 BFGS: 156 23:26:28 -657.020075 0.000013 BFGS: 157 23:26:29 -657.020386 0.000111 BFGS: 158 23:26:29 -657.020076 0.000013 BFGS: 159 23:26:30 -657.020075 0.000013 BFGS: 160 23:26:30 -657.020075 0.000013 BFGS: 161 23:26:31 -657.020075 0.000013 BFGS: 162 23:26:31 -657.020075 0.000013 BFGS: 163 23:26:32 -657.020073 0.000013 BFGS: 164 23:26:32 -657.020076 0.000013 BFGS: 165 23:26:33 -657.020073 0.000013 BFGS: 166 23:26:33 -657.020075 0.000013 BFGS: 167 23:26:33 -657.020075 0.000013 BFGS: 168 23:26:33 -657.020075 0.000013 BFGS: 169 23:26:34 -657.020079 0.000013 BFGS: 170 23:26:34 -657.019987 0.000120 BFGS: 171 23:26:34 -657.020077 0.000013 BFGS: 172 23:26:35 -657.020075 0.000013 BFGS: 173 23:26:35 -657.020071 0.000013 BFGS: 174 23:26:36 -657.020072 0.000013 BFGS: 175 23:26:37 -657.020072 0.000013 BFGS: 176 23:26:38 -657.020072 0.000013 BFGS: 177 23:26:39 -657.020072 0.000013 BFGS: 178 23:26:39 -657.020072 0.000013 BFGS: 179 23:26:40 -657.020072 0.000013 BFGS: 180 23:26:41 -657.020072 0.000013 BFGS: 181 23:26:42 -657.020072 0.000013 BFGS: 182 23:26:43 -657.020384 0.000111 BFGS: 183 23:26:43 -657.020072 0.000013 BFGS: 184 23:26:44 -657.020072 0.000013 BFGS: 185 23:26:45 -657.020384 0.000111 BFGS: 186 23:26:45 -657.020384 0.000111 BFGS: 187 23:26:46 -657.020072 0.000013 BFGS: 188 23:26:46 -657.020072 0.000013 BFGS: 189 23:26:47 -657.020072 0.000013 BFGS: 190 23:26:47 -657.020073 0.000013 BFGS: 191 23:26:48 -657.019983 0.000119 BFGS: 192 23:26:49 -657.020071 0.000013 BFGS: 193 23:26:49 -657.020387 0.000111 BFGS: 194 23:26:50 -657.020081 0.000013 BFGS: 195 23:26:50 -657.020066 0.000013 BFGS: 196 23:26:51 -657.020072 0.000013 BFGS: 197 23:26:51 -657.020383 0.000111 BFGS: 198 23:26:52 -657.020082 0.000012 BFGS: 199 23:26:52 -657.020066 0.000013 BFGS: 200 23:26:53 -657.020072 0.000013 BFGS: 201 23:26:54 -657.020070 0.000013 BFGS: 202 23:26:54 -657.020068 0.000013 BFGS: 203 23:26:55 -657.020070 0.000013 BFGS: 204 23:26:56 -657.020070 0.000013 BFGS: 205 23:26:57 -657.020070 0.000013 BFGS: 206 23:26:58 -657.020070 0.000013 BFGS: 207 23:26:58 -657.020382 0.000111 BFGS: 208 23:26:58 -657.020072 0.000012 BFGS: 209 23:26:59 -657.020070 0.000012 BFGS: 210 23:26:59 -657.020071 0.000012 BFGS: 211 23:27:00 -657.020072 0.000012 BFGS: 212 23:27:00 -657.020076 0.000012 BFGS: 213 23:27:01 -657.020073 0.000012 BFGS: 214 23:27:01 -657.020384 0.000111 BFGS: 215 23:27:02 -657.020393 0.000110 BFGS: 216 23:27:03 -657.020077 0.000012 BFGS: 217 23:27:04 -657.020078 0.000012 BFGS: 218 23:27:05 -657.020072 0.000013 BFGS: 219 23:27:06 -657.020074 0.000012 BFGS: 220 23:27:07 -657.020083 0.000012 BFGS: 221 23:27:08 -657.020078 0.000012 BFGS: 222 23:27:10 -657.020077 0.000013 BFGS: 223 23:27:11 -657.020077 0.000012 BFGS: 224 23:27:12 -657.020385 0.000110 BFGS: 225 23:27:13 -657.020079 0.000012 BFGS: 226 23:27:14 -657.020076 0.000012 BFGS: 227 23:27:16 -657.020073 0.000013 BFGS: 228 23:27:17 -657.020074 0.000012 BFGS: 229 23:27:18 -657.020083 0.000012 BFGS: 230 23:27:18 -657.020075 0.000012 BFGS: 231 23:27:19 -657.020386 0.000110 BFGS: 232 23:27:19 -657.020081 0.000012 BFGS: 233 23:27:20 -657.020076 0.000012 BFGS: 234 23:27:20 -657.020074 0.000012 BFGS: 235 23:27:21 -657.020076 0.000012 BFGS: 236 23:27:21 -657.020074 0.000012 BFGS: 237 23:27:22 -657.020076 0.000012 BFGS: 238 23:27:22 -657.020074 0.000012 BFGS: 239 23:27:23 -657.020074 0.000012 BFGS: 240 23:27:23 -657.020074 0.000012 BFGS: 241 23:27:23 -657.020074 0.000012 BFGS: 242 23:27:24 -657.020075 0.000012 BFGS: 243 23:27:24 -657.020076 0.000012 BFGS: 244 23:27:24 -657.020074 0.000012 BFGS: 245 23:27:25 -657.020075 0.000012 BFGS: 246 23:27:25 -657.019985 0.000120 BFGS: 247 23:27:26 -657.020075 0.000014 BFGS: 248 23:27:26 -657.020069 0.000013 BFGS: 249 23:27:26 -657.020064 0.000013 BFGS: 250 23:27:27 -657.020065 0.000013 BFGS: 251 23:27:27 -657.020076 0.000013 BFGS: 252 23:27:28 -657.020074 0.000012 BFGS: 253 23:27:28 -657.020071 0.000012 BFGS: 254 23:27:28 -657.020072 0.000012 BFGS: 255 23:27:28 -657.020073 0.000012 BFGS: 256 23:27:29 -657.020074 0.000012 BFGS: 257 23:27:29 -657.020073 0.000012 BFGS: 258 23:27:30 -657.020073 0.000012 BFGS: 259 23:27:30 -657.020271 0.000161 BFGS: 260 23:27:31 -657.020073 0.000012 BFGS: 261 23:27:32 -657.020073 0.000012 BFGS: 262 23:27:32 -657.020073 0.000012 BFGS: 263 23:27:32 -657.020073 0.000012 BFGS: 264 23:27:33 -657.020073 0.000012 BFGS: 265 23:27:34 -657.020073 0.000012 BFGS: 266 23:27:34 -657.020073 0.000012 BFGS: 267 23:27:35 -657.020385 0.000111 BFGS: 268 23:27:36 -657.020072 0.000012 BFGS: 269 23:27:37 -657.020073 0.000012 BFGS: 270 23:27:37 -657.020073 0.000012 BFGS: 271 23:27:37 -657.020073 0.000012 BFGS: 272 23:27:37 -657.020073 0.000012 BFGS: 273 23:27:37 -657.020073 0.000012 BFGS: 274 23:27:38 -657.020073 0.000012 BFGS: 275 23:27:38 -657.020073 0.000012 BFGS: 276 23:27:38 -657.020073 0.000012 BFGS: 277 23:27:38 -657.020073 0.000012 BFGS: 278 23:27:38 -657.020385 0.000111 BFGS: 279 23:27:38 -657.020073 0.000012 BFGS: 280 23:27:38 -657.020073 0.000012 BFGS: 281 23:27:38 -657.020073 0.000012 BFGS: 282 23:27:38 -657.019983 0.000119 BFGS: 283 23:27:38 -657.020071 0.000013 BFGS: 284 23:27:38 -657.020386 0.000111 BFGS: 285 23:27:38 -657.020070 0.000013 BFGS: 286 23:27:38 -657.020070 0.000013 BFGS: 287 23:27:39 -657.020070 0.000012 BFGS: 288 23:27:39 -657.020070 0.000012 BFGS: 289 23:27:39 -657.020070 0.000012 BFGS: 290 23:27:39 -657.019981 0.000119 BFGS: 291 23:27:39 -657.020067 0.000013 BFGS: 292 23:27:39 -657.020090 0.000013 BFGS: 293 23:27:39 -657.020387 0.000111 BFGS: 294 23:27:39 -657.020078 0.000013 BFGS: 295 23:27:39 -657.020077 0.000013 BFGS: 296 23:27:39 -657.020067 0.000013 BFGS: 297 23:27:39 -657.020070 0.000013 BFGS: 298 23:27:39 -657.020071 0.000013 BFGS: 299 23:27:40 -657.020070 0.000013 BFGS: 300 23:27:40 -657.020072 0.000013 BFGS: 301 23:27:40 -657.020073 0.000013 BFGS: 302 23:27:40 -657.020072 0.000013 BFGS: 303 23:27:40 -657.020383 0.000111 BFGS: 304 23:27:40 -657.020077 0.000012 BFGS: 305 23:27:40 -657.020074 0.000012 BFGS: 306 23:27:40 -657.020074 0.000012 BFGS: 307 23:27:40 -657.020074 0.000012 BFGS: 308 23:27:40 -657.019984 0.000119 BFGS: 309 23:27:40 -657.020072 0.000013 BFGS: 310 23:27:40 -657.020084 0.000013 BFGS: 311 23:27:40 -657.020078 0.000013 BFGS: 312 23:27:41 -657.019977 0.000119 BFGS: 313 23:27:41 -657.020066 0.000013 BFGS: 314 23:27:41 -657.020066 0.000013 BFGS: 315 23:27:41 -657.020070 0.000013 BFGS: 316 23:27:41 -657.020070 0.000013 BFGS: 317 23:27:42 -657.020070 0.000013 BFGS: 318 23:27:43 -657.020070 0.000013 BFGS: 319 23:27:43 -657.020066 0.000013 BFGS: 320 23:27:44 -657.020066 0.000013 BFGS: 321 23:27:44 -657.020070 0.000013 BFGS: 322 23:27:45 -657.020070 0.000013 BFGS: 323 23:27:46 -657.020070 0.000013 BFGS: 324 23:27:46 -657.020070 0.000013 BFGS: 325 23:27:47 -657.020070 0.000013 BFGS: 326 23:27:48 -657.020382 0.000111 BFGS: 327 23:27:49 -657.020071 0.000013 BFGS: 328 23:27:49 -657.020071 0.000013 BFGS: 329 23:27:50 -657.020071 0.000013 BFGS: 330 23:27:51 -657.020067 0.000013 BFGS: 331 23:27:52 -657.020068 0.000013 BFGS: 332 23:27:52 -657.020070 0.000013 BFGS: 333 23:27:53 -657.020069 0.000013 BFGS: 334 23:27:54 -657.020078 0.000012 BFGS: 335 23:27:55 -657.020078 0.000012 BFGS: 336 23:27:55 -657.020076 0.000012 BFGS: 337 23:27:56 -657.020070 0.000012 BFGS: 338 23:27:56 -657.020070 0.000013 BFGS: 339 23:27:57 -657.020072 0.000012 BFGS: 340 23:27:57 -657.020077 0.000012 BFGS: 341 23:27:58 -657.020070 0.000012 BFGS: 342 23:27:59 -657.020071 0.000012 BFGS: 343 23:27:59 -657.020385 0.000110 BFGS: 344 23:28:00 -657.020072 0.000012 BFGS: 345 23:28:01 -657.020070 0.000012 BFGS: 346 23:28:01 -657.020072 0.000012 BFGS: 347 23:28:02 -657.020070 0.000012 BFGS: 348 23:28:02 -657.020071 0.000012 BFGS: 349 23:28:03 -657.020071 0.000012 BFGS: 350 23:28:04 -657.020071 0.000012 BFGS: 351 23:28:04 -657.019981 0.000119 BFGS: 352 23:28:05 -657.019984 0.000119 BFGS: 353 23:28:05 -657.020080 0.000020 BFGS: 354 23:28:06 -657.020390 0.000115 BFGS: 355 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9911 00:46:01 -657.020074 0.000008 BFGS: 9912 00:46:01 -657.020074 0.000008 BFGS: 9913 00:46:02 -657.020074 0.000008 BFGS: 9914 00:46:02 -657.020074 0.000008 BFGS: 9915 00:46:03 -657.020074 0.000008 BFGS: 9916 00:46:03 -657.020074 0.000008 BFGS: 9917 00:46:03 -657.020074 0.000008 BFGS: 9918 00:46:04 -657.020074 0.000008 BFGS: 9919 00:46:04 -657.020386 0.000106 BFGS: 9920 00:46:05 -657.020074 0.000008 BFGS: 9921 00:46:05 -657.020074 0.000008 BFGS: 9922 00:46:06 -657.020074 0.000008 BFGS: 9923 00:46:06 -657.020074 0.000008 BFGS: 9924 00:46:06 -657.020074 0.000008 BFGS: 9925 00:46:07 -657.019984 0.000116 BFGS: 9926 00:46:07 -657.020074 0.000008 BFGS: 9927 00:46:07 -657.020074 0.000008 BFGS: 9928 00:46:08 -657.020074 0.000008 BFGS: 9929 00:46:08 -657.020074 0.000008 BFGS: 9930 00:46:08 -657.020074 0.000008 BFGS: 9931 00:46:09 -657.020074 0.000008 BFGS: 9932 00:46:09 -657.020074 0.000008 BFGS: 9933 00:46:10 -657.020386 0.000106 BFGS: 9934 00:46:10 -657.020074 0.000008 BFGS: 9935 00:46:10 -657.020074 0.000008 BFGS: 9936 00:46:11 -657.020074 0.000008 BFGS: 9937 00:46:11 -657.020074 0.000008 BFGS: 9938 00:46:11 -657.020074 0.000008 BFGS: 9939 00:46:12 -657.020074 0.000008 BFGS: 9940 00:46:12 -657.020074 0.000008 BFGS: 9941 00:46:12 -657.020074 0.000008 BFGS: 9942 00:46:13 -657.020074 0.000008 BFGS: 9943 00:46:13 -657.020074 0.000008 BFGS: 9944 00:46:13 -657.020074 0.000008 BFGS: 9945 00:46:14 -657.020074 0.000008 BFGS: 9946 00:46:14 -657.020074 0.000008 BFGS: 9947 00:46:14 -657.020074 0.000008 BFGS: 9948 00:46:15 -657.020074 0.000008 BFGS: 9949 00:46:15 -657.020074 0.000008 BFGS: 9950 00:46:15 -657.020074 0.000008 BFGS: 9951 00:46:16 -657.020074 0.000008 BFGS: 9952 00:46:16 -657.020074 0.000008 BFGS: 9953 00:46:16 -657.020074 0.000008 BFGS: 9954 00:46:17 -657.020074 0.000008 BFGS: 9955 00:46:17 -657.020386 0.000106 BFGS: 9956 00:46:17 -657.020074 0.000008 BFGS: 9957 00:46:18 -657.020074 0.000008 BFGS: 9958 00:46:18 -657.020074 0.000008 BFGS: 9959 00:46:18 -657.020074 0.000008 BFGS: 9960 00:46:19 -657.020074 0.000008 BFGS: 9961 00:46:19 -657.020074 0.000008 BFGS: 9962 00:46:19 -657.020074 0.000008 BFGS: 9963 00:46:20 -657.020074 0.000008 BFGS: 9964 00:46:20 -657.020074 0.000008 BFGS: 9965 00:46:20 -657.020074 0.000008 BFGS: 9966 00:46:21 -657.020074 0.000008 BFGS: 9967 00:46:21 -657.020074 0.000008 BFGS: 9968 00:46:21 -657.020074 0.000008 BFGS: 9969 00:46:22 -657.020074 0.000008 BFGS: 9970 00:46:22 -657.020074 0.000008 BFGS: 9971 00:46:22 -657.020386 0.000106 BFGS: 9972 00:46:23 -657.020074 0.000008 BFGS: 9973 00:46:23 -657.020074 0.000008 BFGS: 9974 00:46:23 -657.020074 0.000008 BFGS: 9975 00:46:24 -657.020074 0.000008 BFGS: 9976 00:46:24 -657.020074 0.000008 BFGS: 9977 00:46:24 -657.020386 0.000106 BFGS: 9978 00:46:24 -657.020386 0.000106 BFGS: 9979 00:46:25 -657.020074 0.000008 BFGS: 9980 00:46:25 -657.020074 0.000008 BFGS: 9981 00:46:25 -657.020074 0.000008 BFGS: 9982 00:46:26 -657.020074 0.000008 BFGS: 9983 00:46:26 -657.020074 0.000008 BFGS: 9984 00:46:26 -657.020074 0.000008 BFGS: 9985 00:46:27 -657.020074 0.000008 BFGS: 9986 00:46:27 -657.020074 0.000008 BFGS: 9987 00:46:28 -657.020074 0.000008 BFGS: 9988 00:46:28 -657.020074 0.000008 BFGS: 9989 00:46:29 -657.020074 0.000008 BFGS: 9990 00:46:30 -657.020074 0.000008 BFGS: 9991 00:46:30 -657.020386 0.000106 BFGS: 9992 00:46:31 -657.020074 0.000008 BFGS: 9993 00:46:32 -657.020074 0.000008 BFGS: 9994 00:46:33 -657.020074 0.000008 BFGS: 9995 00:46:34 -657.020074 0.000008 BFGS: 9996 00:46:35 -657.020074 0.000008 BFGS: 9997 00:46:36 -657.020074 0.000008 BFGS: 9998 00:46:37 -657.020074 0.000008 BFGS: 9999 00:46:38 -657.020074 0.000008 BFGS: 10000 00:46:39 -657.020074 0.000008 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.0567565439061e-06 eV/Angstrom Maximum stress component: 2.037626918000077e-07 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 3.00435999e-32] [7.80400255e-01 8.58840431e-17 0.00000000e+00] [2.19599745e-01 5.00000000e-01 5.00000000e-01] [2.80400255e-01 5.00000000e-01 0.00000000e+00] [7.19599745e-01 8.58840431e-17 5.00000000e-01] [2.19599745e-01 8.58840431e-17 0.00000000e+00] [7.80400255e-01 5.00000000e-01 5.00000000e-01] [7.19599745e-01 5.00000000e-01 0.00000000e+00] [2.80400255e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.75686515e-01 2.50000000e-01] [7.50000000e-01 1.24313485e-01 7.50000000e-01] [7.50000000e-01 8.75686515e-01 2.50000000e-01] [2.50000000e-01 6.24313485e-01 7.50000000e-01] [7.50000000e-01 6.24313485e-01 7.50000000e-01] [2.50000000e-01 8.75686515e-01 2.50000000e-01] [2.50000000e-01 1.24313485e-01 7.50000000e-01] [7.50000000e-01 3.75686515e-01 2.50000000e-01] [1.00000000e+00 3.56440659e-01 4.03929242e-01] [1.00000000e+00 1.43559341e-01 9.03929242e-01] [1.00000000e+00 8.56440659e-01 9.60707582e-02] [1.00000000e+00 6.43559341e-01 5.96070758e-01] [5.00000000e-01 8.56440659e-01 4.03929242e-01] [5.00000000e-01 6.43559341e-01 9.03929242e-01] [5.00000000e-01 3.56440659e-01 9.60707582e-02] [5.00000000e-01 1.43559341e-01 5.96070758e-01] [6.81458268e-01 1.30014098e-01 5.87000799e-01] [3.18541732e-01 3.69985902e-01 8.70007989e-02] [3.18541732e-01 6.30014098e-01 9.12999201e-01] [6.81458268e-01 8.69985902e-01 4.12999201e-01] [1.81458268e-01 6.30014098e-01 5.87000799e-01] [8.18541732e-01 8.69985902e-01 8.70007989e-02] [8.18541732e-01 1.30014098e-01 9.12999201e-01] [1.81458268e-01 3.69985902e-01 4.12999201e-01] [3.18541732e-01 8.69985902e-01 4.12999201e-01] [6.81458268e-01 6.30014098e-01 9.12999201e-01] [6.81458268e-01 3.69985902e-01 8.70007989e-02] [3.18541732e-01 1.30014098e-01 5.87000799e-01] [8.18541732e-01 3.69985902e-01 4.12999201e-01] [1.81458268e-01 1.30014098e-01 9.12999201e-01] [1.81458268e-01 8.69985902e-01 8.70007989e-02] [8.18541732e-01 6.30014098e-01 5.87000799e-01]] cellpar = Cell([[8.894340530561834, -3.3988348866948926e-37, 0.0], [3.1796223494937377e-37, 10.554910822199641, 0.0], [0.0, 0.0, 9.17703660814716]]) forces = [[ 7.01639752e-30 4.16317825e-29 4.34364324e-29] [-1.50496786e-66 -4.99581390e-29 -4.34364324e-29] [ 1.05245963e-29 4.78765499e-29 9.04925676e-30] [ 1.22786957e-29 8.32635651e-30 1.44788108e-29] [-3.50819876e-30 -5.41213173e-29 2.17182162e-29] [ 1.75409938e-30 8.53451542e-29 3.58011220e-29] [ 1.40327950e-29 -1.66527130e-29 4.34364324e-29] [-1.05245963e-29 8.32635651e-30 3.25773243e-29] [ 1.82303395e-06 -6.96644274e-44 0.00000000e+00] [-1.82303395e-06 -1.66527130e-29 3.61970270e-30] [ 1.82303395e-06 -6.96644274e-44 0.00000000e+00] [-1.82303395e-06 -1.66527130e-29 -7.23940541e-30] [-1.82303395e-06 -3.33054260e-29 0.00000000e+00] [ 1.82303395e-06 -1.66527130e-29 1.08591081e-29] [-1.82303395e-06 -3.33054260e-29 0.00000000e+00] [ 1.82303395e-06 -1.66527130e-29 7.23940541e-30] [ 3.11014569e-44 1.03242797e-06 0.00000000e+00] [-3.11014569e-44 -1.03242797e-06 0.00000000e+00] [ 3.11014569e-44 1.03242797e-06 0.00000000e+00] [-3.11014569e-44 -1.03242797e-06 3.61970270e-30] [-3.11014569e-44 -1.03242797e-06 7.23940541e-30] [ 3.11014569e-44 1.03242797e-06 0.00000000e+00] [-1.75409938e-30 -1.03242797e-06 3.61970270e-30] [ 4.38524845e-31 1.03242797e-06 0.00000000e+00] [-2.74750039e-44 -9.12046099e-07 -4.02319175e-06] [ 2.74750039e-44 9.12046099e-07 -4.02319175e-06] [-2.74750039e-44 -9.12046099e-07 4.02319175e-06] [ 2.74750039e-44 9.12046099e-07 4.02319175e-06] [-2.74750039e-44 -9.12046099e-07 -4.02319175e-06] [-7.01639752e-30 9.12046099e-07 -4.02319175e-06] [ 7.01639752e-30 -9.12046099e-07 4.02319175e-06] [ 2.74750039e-44 9.12046099e-07 4.02319175e-06] [ 1.67777740e-06 2.75849404e-07 -8.05675654e-06] [-1.67777740e-06 -2.75849404e-07 -8.05675654e-06] [-1.67777740e-06 2.75849404e-07 8.05675654e-06] [ 1.67777740e-06 -2.75849404e-07 8.05675654e-06] [ 1.67777740e-06 2.75849404e-07 -8.05675654e-06] [-1.67777740e-06 -2.75849404e-07 -8.05675654e-06] [-1.67777740e-06 2.75849404e-07 8.05675654e-06] [ 1.67777740e-06 -2.75849404e-07 8.05675654e-06] [-1.67777740e-06 -2.75849404e-07 8.05675654e-06] [ 1.67777740e-06 2.75849404e-07 8.05675654e-06] [ 1.67777740e-06 -2.75849404e-07 -8.05675654e-06] [-1.67777740e-06 2.75849404e-07 -8.05675654e-06] [-1.67777740e-06 -2.75849404e-07 8.05675654e-06] [ 1.67777740e-06 2.75849404e-07 8.05675654e-06] [ 1.67777740e-06 -2.75849404e-07 -8.05675654e-06] [-1.67777740e-06 2.75849404e-07 -8.05675654e-06]] stress = [ 3.79401843e-08 2.03762692e-07 -1.86512578e-08 0.00000000e+00 0.00000000e+00 2.10073911e-33] energy per atom = -13.687918207598907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0