element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 18:01:46 -729.580457 1.7008 BFGS: 1 18:01:46 -730.316901 1.0988 BFGS: 2 18:01:46 -730.898027 0.2785 BFGS: 3 18:01:46 -730.935716 0.2750 BFGS: 4 18:01:46 -730.967576 0.2538 BFGS: 5 18:01:46 -730.980770 0.2412 BFGS: 6 18:01:46 -730.992591 0.2318 BFGS: 7 18:01:46 -730.997286 0.2313 BFGS: 8 18:01:46 -731.002454 0.2305 BFGS: 9 18:01:46 -731.011261 0.2227 BFGS: 10 18:01:46 -731.018659 0.2010 BFGS: 11 18:01:47 -731.031320 0.2068 BFGS: 12 18:01:47 -731.043964 0.1993 BFGS: 13 18:01:47 -731.055565 0.1711 BFGS: 14 18:01:47 -731.066725 0.1250 BFGS: 15 18:01:47 -731.071981 0.0782 BFGS: 16 18:01:47 -731.074034 0.0827 BFGS: 17 18:01:47 -731.074336 0.0839 BFGS: 18 18:01:47 -731.075191 0.0871 BFGS: 19 18:01:47 -731.075687 0.0886 BFGS: 20 18:01:47 -731.076497 0.0896 BFGS: 21 18:01:47 -731.077007 0.0888 BFGS: 22 18:01:47 -731.077766 0.0856 BFGS: 23 18:01:47 -731.079014 0.0780 BFGS: 24 18:01:47 -731.081339 0.0683 BFGS: 25 18:01:47 -731.085322 0.0711 BFGS: 26 18:01:47 -731.089634 0.0639 BFGS: 27 18:01:47 -731.091678 0.0474 BFGS: 28 18:01:47 -731.093285 0.0196 BFGS: 29 18:01:47 -731.093443 0.0041 BFGS: 30 18:01:47 -731.093436 0.0011 BFGS: 31 18:01:47 -731.093424 0.0001 BFGS: 32 18:01:47 -731.093428 0.0000 BFGS: 33 18:01:47 -731.093436 0.0000 BFGS: 34 18:01:47 -731.093423 0.0000 BFGS: 35 18:01:47 -731.093441 0.0000 BFGS: 36 18:01:47 -731.093431 0.0000 BFGS: 37 18:01:47 -731.093446 0.0000 BFGS: 38 18:01:47 -731.093431 0.0000 BFGS: 39 18:01:47 -731.093443 0.0000 BFGS: 40 18:01:47 -731.093434 0.0000 BFGS: 41 18:01:47 -731.093429 0.0000 BFGS: 42 18:01:47 -731.093636 0.0001 BFGS: 43 18:01:47 -731.093439 0.0001 BFGS: 44 18:01:47 -731.093426 0.0000 BFGS: 45 18:01:47 -731.093440 0.0000 BFGS: 46 18:01:47 -731.093445 0.0000 BFGS: 47 18:01:47 -731.093636 0.0001 BFGS: 48 18:01:47 -731.093431 0.0000 BFGS: 49 18:01:47 -731.093437 0.0000 BFGS: 50 18:01:47 -731.093438 0.0000 BFGS: 51 18:01:47 -731.093445 0.0000 BFGS: 52 18:01:47 -731.093436 0.0000 BFGS: 53 18:01:47 -731.093446 0.0000 BFGS: 54 18:01:47 -731.093443 0.0000 BFGS: 55 18:01:47 -731.093436 0.0000 BFGS: 56 18:01:47 -731.093420 0.0000 BFGS: 57 18:01:47 -731.093428 0.0000 BFGS: 58 18:01:47 -731.093428 0.0000 BFGS: 59 18:01:47 -731.093431 0.0000 BFGS: 60 18:01:47 -731.093431 0.0000 BFGS: 61 18:01:47 -731.093433 0.0000 BFGS: 62 18:01:47 -731.093429 0.0000 BFGS: 63 18:01:47 -731.093432 0.0000 BFGS: 64 18:01:47 -731.093429 0.0000 BFGS: 65 18:01:47 -731.093433 0.0000 BFGS: 66 18:01:47 -731.093430 0.0000 BFGS: 67 18:01:47 -731.093430 0.0000 BFGS: 68 18:01:47 -731.093430 0.0000 BFGS: 69 18:01:47 -731.093430 0.0000 BFGS: 70 18:01:47 -731.093434 0.0000 BFGS: 71 18:01:47 -731.093427 0.0000 BFGS: 72 18:01:47 -731.093436 0.0000 BFGS: 73 18:01:47 -731.093445 0.0000 BFGS: 74 18:01:47 -731.093430 0.0000 BFGS: 75 18:01:47 -731.093444 0.0000 BFGS: 76 18:01:47 -731.093430 0.0000 BFGS: 77 18:01:47 -731.093444 0.0000 BFGS: 78 18:01:47 -731.093443 0.0000 BFGS: 79 18:01:47 -731.093430 0.0000 BFGS: 80 18:01:47 -731.093444 0.0000 BFGS: 81 18:01:47 -731.093443 0.0000 BFGS: 82 18:01:47 -731.093430 0.0000 BFGS: 83 18:01:48 -731.093444 0.0000 BFGS: 84 18:01:48 -731.093443 0.0000 BFGS: 85 18:01:48 -731.093430 0.0000 BFGS: 86 18:01:48 -731.093444 0.0000 BFGS: 87 18:01:48 -731.093432 0.0000 BFGS: 88 18:01:48 -731.093650 0.0001 BFGS: 89 18:01:48 -731.093431 0.0000 BFGS: 90 18:01:48 -731.093436 0.0000 BFGS: 91 18:01:48 -731.093439 0.0000 BFGS: 92 18:01:48 -731.093432 0.0000 BFGS: 93 18:01:48 -731.093436 0.0000 BFGS: 94 18:01:48 -731.093432 0.0000 BFGS: 95 18:01:48 -731.093435 0.0000 BFGS: 96 18:01:48 -731.093431 0.0000 BFGS: 97 18:01:48 -731.093435 0.0000 BFGS: 98 18:01:48 -731.093445 0.0000 BFGS: 99 18:01:48 -731.093427 0.0000 BFGS: 100 18:01:48 -731.093440 0.0000 BFGS: 101 18:01:48 -731.093434 0.0000 BFGS: 102 18:01:48 -731.093443 0.0000 BFGS: 103 18:01:48 -731.093429 0.0000 BFGS: 104 18:01:48 -731.093443 0.0000 BFGS: 105 18:01:48 -731.093443 0.0000 BFGS: 106 18:01:48 -731.093650 0.0001 BFGS: 107 18:01:48 -731.093637 0.0001 BFGS: 108 18:01:48 -731.093422 0.0001 BFGS: 109 18:01:48 -731.093437 0.0000 BFGS: 110 18:01:48 -731.093423 0.0000 BFGS: 111 18:01:48 -731.093435 0.0000 BFGS: 112 18:01:48 -731.093430 0.0000 BFGS: 113 18:01:48 -731.093434 0.0000 BFGS: 114 18:01:48 -731.093424 0.0000 BFGS: 115 18:01:48 -731.093425 0.0000 BFGS: 116 18:01:48 -731.093434 0.0000 BFGS: 117 18:01:48 -731.093427 0.0000 BFGS: 118 18:01:48 -731.093450 0.0000 BFGS: 119 18:01:48 -731.093436 0.0000 BFGS: 120 18:01:48 -731.093441 0.0000 BFGS: 121 18:01:48 -731.093639 0.0001 BFGS: 122 18:01:48 -731.093439 0.0000 BFGS: 123 18:01:48 -731.093442 0.0000 BFGS: 124 18:01:48 -731.093444 0.0000 BFGS: 125 18:01:48 -731.093637 0.0001 BFGS: 126 18:01:48 -731.093423 0.0000 BFGS: 127 18:01:48 -731.093443 0.0000 BFGS: 128 18:01:48 -731.093431 0.0000 BFGS: 129 18:01:48 -731.093425 0.0000 BFGS: 130 18:01:48 -731.093416 0.0000 BFGS: 131 18:01:48 -731.093432 0.0000 BFGS: 132 18:01:48 -731.093425 0.0000 BFGS: 133 18:01:48 -731.093416 0.0000 BFGS: 134 18:01:48 -731.093423 0.0000 BFGS: 135 18:01:48 -731.093433 0.0000 BFGS: 136 18:01:48 -731.093434 0.0000 BFGS: 137 18:01:48 -731.093430 0.0000 BFGS: 138 18:01:48 -731.093432 0.0000 BFGS: 139 18:01:48 -731.093430 0.0000 BFGS: 140 18:01:48 -731.093433 0.0000 BFGS: 141 18:01:48 -731.093430 0.0000 BFGS: 142 18:01:48 -731.093433 0.0000 BFGS: 143 18:01:48 -731.093433 0.0000 BFGS: 144 18:01:48 -731.093433 0.0000 BFGS: 145 18:01:48 -731.093433 0.0000 BFGS: 146 18:01:48 -731.093433 0.0000 BFGS: 147 18:01:48 -731.093430 0.0000 BFGS: 148 18:01:48 -731.093430 0.0000 BFGS: 149 18:01:48 -731.093433 0.0000 BFGS: 150 18:01:48 -731.093425 0.0000 BFGS: 151 18:01:48 -731.093433 0.0000 BFGS: 152 18:01:48 -731.093430 0.0000 BFGS: 153 18:01:48 -731.093434 0.0000 BFGS: 154 18:01:48 -731.093430 0.0000 BFGS: 155 18:01:48 -731.093434 0.0000 BFGS: 156 18:01:48 -731.093430 0.0000 BFGS: 157 18:01:49 -731.093430 0.0000 BFGS: 158 18:01:49 -731.093434 0.0000 BFGS: 159 18:01:49 -731.093637 0.0001 BFGS: 160 18:01:49 -731.093433 0.0001 BFGS: 161 18:01:49 -731.093427 0.0000 BFGS: 162 18:01:49 -731.093633 0.0001 BFGS: 163 18:01:49 -731.093439 0.0000 BFGS: 164 18:01:49 -731.093434 0.0000 BFGS: 165 18:01:49 -731.093434 0.0000 BFGS: 166 18:01:49 -731.093448 0.0000 BFGS: 167 18:01:49 -731.093427 0.0000 BFGS: 168 18:01:49 -731.093630 0.0001 BFGS: 169 18:01:49 -731.093420 0.0000 BFGS: 170 18:01:49 -731.093448 0.0000 BFGS: 171 18:01:49 -731.093431 0.0000 BFGS: 172 18:01:49 -731.093432 0.0000 BFGS: 173 18:01:49 -731.093425 0.0000 BFGS: 174 18:01:49 -731.093416 0.0000 BFGS: 175 18:01:49 -731.093429 0.0000 BFGS: 176 18:01:49 -731.093426 0.0000 BFGS: 177 18:01:49 -731.093420 0.0000 BFGS: 178 18:01:49 -731.093432 0.0000 BFGS: 179 18:01:49 -731.093427 0.0000 BFGS: 180 18:01:49 -731.093438 0.0000 BFGS: 181 18:01:49 -731.093446 0.0000 BFGS: 182 18:01:49 -731.093430 0.0000 BFGS: 183 18:01:49 -731.093440 0.0000 BFGS: 184 18:01:49 -731.093433 0.0000 BFGS: 185 18:01:49 -731.093444 0.0000 BFGS: 186 18:01:49 -731.093443 0.0000 BFGS: 187 18:01:49 -731.093443 0.0000 BFGS: 188 18:01:49 -731.093430 0.0000 BFGS: 189 18:01:49 -731.093444 0.0000 BFGS: 190 18:01:49 -731.093440 0.0000 BFGS: 191 18:01:49 -731.093432 0.0000 BFGS: 192 18:01:49 -731.093447 0.0000 BFGS: 193 18:01:49 -731.093443 0.0000 BFGS: 194 18:01:49 -731.093429 0.0000 BFGS: 195 18:01:49 -731.093443 0.0000 BFGS: 196 18:01:49 -731.093650 0.0001 BFGS: 197 18:01:49 -731.093426 0.0000 BFGS: 198 18:01:49 -731.093422 0.0000 BFGS: 199 18:01:49 -731.093438 0.0000 BFGS: 200 18:01:49 -731.093431 0.0000 BFGS: 201 18:01:49 -731.093422 0.0000 BFGS: 202 18:01:49 -731.093425 0.0000 BFGS: 203 18:01:49 -731.093420 0.0000 BFGS: 204 18:01:49 -731.093439 0.0000 BFGS: 205 18:01:49 -731.093431 0.0000 BFGS: 206 18:01:49 -731.093432 0.0000 BFGS: 207 18:01:49 -731.093432 0.0000 BFGS: 208 18:01:49 -731.093443 0.0000 BFGS: 209 18:01:49 -731.093430 0.0000 BFGS: 210 18:01:49 -731.093443 0.0000 BFGS: 211 18:01:49 -731.093441 0.0000 BFGS: 212 18:01:49 -731.093443 0.0000 BFGS: 213 18:01:49 -731.093430 0.0000 BFGS: 214 18:01:49 -731.093443 0.0000 BFGS: 215 18:01:49 -731.093430 0.0000 BFGS: 216 18:01:49 -731.093650 0.0001 BFGS: 217 18:01:49 -731.093425 0.0000 BFGS: 218 18:01:49 -731.093420 0.0000 BFGS: 219 18:01:49 -731.093431 0.0000 BFGS: 220 18:01:49 -731.093436 0.0000 BFGS: 221 18:01:49 -731.093435 0.0000 BFGS: 222 18:01:49 -731.093431 0.0000 BFGS: 223 18:01:49 -731.093433 0.0000 BFGS: 224 18:01:49 -731.093430 0.0000 BFGS: 225 18:01:49 -731.093430 0.0000 BFGS: 226 18:01:49 -731.093430 0.0000 BFGS: 227 18:01:49 -731.093432 0.0000 BFGS: 228 18:01:49 -731.093430 0.0000 BFGS: 229 18:01:49 -731.093432 0.0000 BFGS: 230 18:01:50 -731.093432 0.0000 BFGS: 231 18:01:50 -731.093445 0.0000 BFGS: 232 18:01:50 -731.093443 0.0000 BFGS: 233 18:01:50 -731.093432 0.0000 BFGS: 234 18:01:50 -731.093441 0.0000 BFGS: 235 18:01:50 -731.093443 0.0000 BFGS: 236 18:01:50 -731.093430 0.0000 BFGS: 237 18:01:50 -731.093650 0.0001 BFGS: 238 18:01:50 -731.093440 0.0000 BFGS: 239 18:01:50 -731.093431 0.0000 BFGS: 240 18:01:50 -731.093440 0.0000 BFGS: 241 18:01:50 -731.093436 0.0000 BFGS: 242 18:01:50 -731.093416 0.0000 BFGS: 243 18:01:50 -731.093432 0.0000 BFGS: 244 18:01:50 -731.093428 0.0000 BFGS: 245 18:01:50 -731.093431 0.0000 BFGS: 246 18:01:50 -731.093427 0.0000 BFGS: 247 18:01:50 -731.093434 0.0000 BFGS: 248 18:01:50 -731.093445 0.0000 BFGS: 249 18:01:50 -731.093430 0.0000 BFGS: 250 18:01:50 -731.093428 0.0000 BFGS: 251 18:01:50 -731.093429 0.0000 BFGS: 252 18:01:50 -731.093660 0.0001 BFGS: 253 18:01:50 -731.093433 0.0000 BFGS: 254 18:01:50 -731.093443 0.0000 BFGS: 255 18:01:50 -731.093416 0.0000 BFGS: 256 18:01:50 -731.093427 0.0000 BFGS: 257 18:01:50 -731.093431 0.0000 BFGS: 258 18:01:50 -731.093428 0.0000 BFGS: 259 18:01:50 -731.093425 0.0000 BFGS: 260 18:01:50 -731.093422 0.0000 BFGS: 261 18:01:50 -731.093425 0.0000 BFGS: 262 18:01:50 -731.093442 0.0000 BFGS: 263 18:01:50 -731.093438 0.0000 BFGS: 264 18:01:50 -731.093429 0.0000 BFGS: 265 18:01:50 -731.093441 0.0000 BFGS: 266 18:01:50 -731.093440 0.0000 BFGS: 267 18:01:50 -731.093441 0.0000 BFGS: 268 18:01:50 -731.093429 0.0000 BFGS: 269 18:01:50 -731.093441 0.0000 BFGS: 270 18:01:50 -731.093440 0.0000 BFGS: 271 18:01:50 -731.093439 0.0000 BFGS: 272 18:01:50 -731.093443 0.0000 BFGS: 273 18:01:50 -731.093439 0.0000 BFGS: 274 18:01:50 -731.093430 0.0000 BFGS: 275 18:01:50 -731.093441 0.0000 BFGS: 276 18:01:50 -731.093439 0.0000 BFGS: 277 18:01:50 -731.093439 0.0000 BFGS: 278 18:01:50 -731.093443 0.0000 BFGS: 279 18:01:50 -731.093439 0.0000 BFGS: 280 18:01:50 -731.093430 0.0000 BFGS: 281 18:01:50 -731.093439 0.0000 BFGS: 282 18:01:50 -731.093443 0.0000 BFGS: 283 18:01:50 -731.093439 0.0000 BFGS: 284 18:01:50 -731.093443 0.0000 BFGS: 285 18:01:50 -731.093439 0.0000 BFGS: 286 18:01:50 -731.093443 0.0000 BFGS: 287 18:01:50 -731.093439 0.0000 BFGS: 288 18:01:50 -731.093432 0.0000 BFGS: 289 18:01:50 -731.093439 0.0000 BFGS: 290 18:01:50 -731.093443 0.0000 BFGS: 291 18:01:50 -731.093440 0.0000 BFGS: 292 18:01:50 -731.093443 0.0000 BFGS: 293 18:01:50 -731.093439 0.0000 BFGS: 294 18:01:50 -731.093432 0.0000 BFGS: 295 18:01:50 -731.093439 0.0000 BFGS: 296 18:01:50 -731.093443 0.0000 BFGS: 297 18:01:50 -731.093440 0.0000 BFGS: 298 18:01:50 -731.093444 0.0000 BFGS: 299 18:01:50 -731.093439 0.0000 BFGS: 300 18:01:50 -731.093432 0.0000 BFGS: 301 18:01:50 -731.093439 0.0000 BFGS: 302 18:01:50 -731.093444 0.0000 BFGS: 303 18:01:51 -731.093440 0.0000 BFGS: 304 18:01:51 -731.093444 0.0000 BFGS: 305 18:01:51 -731.093439 0.0000 BFGS: 306 18:01:51 -731.093432 0.0000 BFGS: 307 18:01:51 -731.093439 0.0000 BFGS: 308 18:01:51 -731.093444 0.0000 BFGS: 309 18:01:51 -731.093440 0.0000 BFGS: 310 18:01:51 -731.093444 0.0000 BFGS: 311 18:01:51 -731.093439 0.0000 BFGS: 312 18:01:51 -731.093433 0.0000 BFGS: 313 18:01:51 -731.093439 0.0000 BFGS: 314 18:01:51 -731.093444 0.0000 BFGS: 315 18:01:51 -731.093440 0.0000 BFGS: 316 18:01:51 -731.093444 0.0000 BFGS: 317 18:01:51 -731.093439 0.0000 BFGS: 318 18:01:51 -731.093433 0.0000 BFGS: 319 18:01:51 -731.093439 0.0000 BFGS: 320 18:01:51 -731.093444 0.0000 BFGS: 321 18:01:51 -731.093440 0.0000 BFGS: 322 18:01:51 -731.093444 0.0000 BFGS: 323 18:01:51 -731.093440 0.0000 BFGS: 324 18:01:51 -731.093433 0.0000 BFGS: 325 18:01:51 -731.093440 0.0000 BFGS: 326 18:01:51 -731.093443 0.0000 BFGS: 327 18:01:51 -731.093440 0.0000 BFGS: 328 18:01:51 -731.093444 0.0000 BFGS: 329 18:01:51 -731.093439 0.0000 BFGS: 330 18:01:51 -731.093433 0.0000 BFGS: 331 18:01:51 -731.093440 0.0000 BFGS: 332 18:01:51 -731.093444 0.0000 BFGS: 333 18:01:51 -731.093439 0.0000 BFGS: 334 18:01:51 -731.093433 0.0000 BFGS: 335 18:01:51 -731.093440 0.0000 BFGS: 336 18:01:51 -731.093444 0.0000 BFGS: 337 18:01:51 -731.093439 0.0000 BFGS: 338 18:01:51 -731.093442 0.0000 BFGS: 339 18:01:51 -731.093439 0.0000 BFGS: 340 18:01:51 -731.093431 0.0000 BFGS: 341 18:01:51 -731.093440 0.0000 BFGS: 342 18:01:51 -731.093442 0.0000 BFGS: 343 18:01:51 -731.093440 0.0000 BFGS: 344 18:01:51 -731.093431 0.0000 BFGS: 345 18:01:51 -731.093441 0.0000 BFGS: 346 18:01:51 -731.093442 0.0000 BFGS: 347 18:01:51 -731.093646 0.0001 BFGS: 348 18:01:51 -731.093450 0.0000 BFGS: 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18:04:13 -731.093428 0.0000 BFGS: 9831 18:04:13 -731.093424 0.0000 BFGS: 9832 18:04:13 -731.093428 0.0000 BFGS: 9833 18:04:13 -731.093428 0.0000 BFGS: 9834 18:04:13 -731.093434 0.0000 BFGS: 9835 18:04:13 -731.093429 0.0000 BFGS: 9836 18:04:13 -731.093429 0.0000 BFGS: 9837 18:04:13 -731.093424 0.0000 BFGS: 9838 18:04:13 -731.093428 0.0000 BFGS: 9839 18:04:13 -731.093424 0.0000 BFGS: 9840 18:04:13 -731.093428 0.0000 BFGS: 9841 18:04:13 -731.093429 0.0000 BFGS: 9842 18:04:13 -731.093435 0.0000 BFGS: 9843 18:04:14 -731.093429 0.0000 BFGS: 9844 18:04:14 -731.093430 0.0000 BFGS: 9845 18:04:14 -731.093424 0.0000 BFGS: 9846 18:04:14 -731.093428 0.0000 BFGS: 9847 18:04:14 -731.093424 0.0000 BFGS: 9848 18:04:14 -731.093428 0.0000 BFGS: 9849 18:04:14 -731.093440 0.0000 BFGS: 9850 18:04:14 -731.093430 0.0000 BFGS: 9851 18:04:14 -731.093424 0.0000 BFGS: 9852 18:04:14 -731.093428 0.0000 BFGS: 9853 18:04:14 -731.093424 0.0000 BFGS: 9854 18:04:14 -731.093428 0.0000 BFGS: 9855 18:04:14 -731.093440 0.0000 BFGS: 9856 18:04:14 -731.093430 0.0000 BFGS: 9857 18:04:14 -731.093424 0.0000 BFGS: 9858 18:04:14 -731.093634 0.0001 BFGS: 9859 18:04:14 -731.093440 0.0000 BFGS: 9860 18:04:14 -731.093424 0.0000 BFGS: 9861 18:04:14 -731.093429 0.0000 BFGS: 9862 18:04:14 -731.093424 0.0000 BFGS: 9863 18:04:14 -731.093428 0.0000 BFGS: 9864 18:04:14 -731.093424 0.0000 BFGS: 9865 18:04:14 -731.093428 0.0000 BFGS: 9866 18:04:14 -731.093424 0.0000 BFGS: 9867 18:04:14 -731.093428 0.0000 BFGS: 9868 18:04:14 -731.093428 0.0000 BFGS: 9869 18:04:14 -731.093424 0.0000 BFGS: 9870 18:04:14 -731.093428 0.0000 BFGS: 9871 18:04:14 -731.093424 0.0000 BFGS: 9872 18:04:14 -731.093428 0.0000 BFGS: 9873 18:04:14 -731.093424 0.0000 BFGS: 9874 18:04:14 -731.093428 0.0000 BFGS: 9875 18:04:14 -731.093429 0.0000 BFGS: 9876 18:04:14 -731.093435 0.0000 BFGS: 9877 18:04:14 -731.093429 0.0000 BFGS: 9878 18:04:14 -731.093429 0.0000 BFGS: 9879 18:04:14 -731.093424 0.0000 BFGS: 9880 18:04:14 -731.093428 0.0000 BFGS: 9881 18:04:14 -731.093424 0.0000 BFGS: 9882 18:04:14 -731.093634 0.0001 BFGS: 9883 18:04:14 -731.093439 0.0000 BFGS: 9884 18:04:14 -731.093424 0.0000 BFGS: 9885 18:04:14 -731.093429 0.0000 BFGS: 9886 18:04:14 -731.093424 0.0000 BFGS: 9887 18:04:14 -731.093429 0.0000 BFGS: 9888 18:04:14 -731.093424 0.0000 BFGS: 9889 18:04:14 -731.093429 0.0000 BFGS: 9890 18:04:14 -731.093424 0.0000 BFGS: 9891 18:04:14 -731.093429 0.0000 BFGS: 9892 18:04:14 -731.093424 0.0000 BFGS: 9893 18:04:14 -731.093429 0.0000 BFGS: 9894 18:04:14 -731.093424 0.0000 BFGS: 9895 18:04:14 -731.093429 0.0000 BFGS: 9896 18:04:14 -731.093424 0.0000 BFGS: 9897 18:04:14 -731.093428 0.0000 BFGS: 9898 18:04:14 -731.093423 0.0000 BFGS: 9899 18:04:14 -731.093429 0.0000 BFGS: 9900 18:04:14 -731.093424 0.0000 BFGS: 9901 18:04:14 -731.093428 0.0000 BFGS: 9902 18:04:14 -731.093424 0.0000 BFGS: 9903 18:04:14 -731.093428 0.0000 BFGS: 9904 18:04:14 -731.093424 0.0000 BFGS: 9905 18:04:14 -731.093428 0.0000 BFGS: 9906 18:04:14 -731.093424 0.0000 BFGS: 9907 18:04:14 -731.093428 0.0000 BFGS: 9908 18:04:14 -731.093429 0.0000 BFGS: 9909 18:04:14 -731.093424 0.0000 BFGS: 9910 18:04:15 -731.093428 0.0000 BFGS: 9911 18:04:15 -731.093424 0.0000 BFGS: 9912 18:04:15 -731.093428 0.0000 BFGS: 9913 18:04:15 -731.093424 0.0000 BFGS: 9914 18:04:15 -731.093428 0.0000 BFGS: 9915 18:04:15 -731.093428 0.0000 BFGS: 9916 18:04:15 -731.093435 0.0000 BFGS: 9917 18:04:15 -731.093429 0.0000 BFGS: 9918 18:04:15 -731.093430 0.0000 BFGS: 9919 18:04:15 -731.093424 0.0000 BFGS: 9920 18:04:15 -731.093428 0.0000 BFGS: 9921 18:04:15 -731.093424 0.0000 BFGS: 9922 18:04:15 -731.093428 0.0000 BFGS: 9923 18:04:15 -731.093430 0.0000 BFGS: 9924 18:04:15 -731.093435 0.0000 BFGS: 9925 18:04:15 -731.093429 0.0000 BFGS: 9926 18:04:15 -731.093430 0.0000 BFGS: 9927 18:04:15 -731.093424 0.0000 BFGS: 9928 18:04:15 -731.093428 0.0000 BFGS: 9929 18:04:15 -731.093425 0.0000 BFGS: 9930 18:04:15 -731.093428 0.0000 BFGS: 9931 18:04:15 -731.093430 0.0000 BFGS: 9932 18:04:15 -731.093435 0.0000 BFGS: 9933 18:04:15 -731.093429 0.0000 BFGS: 9934 18:04:15 -731.093430 0.0000 BFGS: 9935 18:04:15 -731.093424 0.0000 BFGS: 9936 18:04:15 -731.093428 0.0000 BFGS: 9937 18:04:15 -731.093435 0.0000 BFGS: 9938 18:04:15 -731.093429 0.0000 BFGS: 9939 18:04:15 -731.093430 0.0000 BFGS: 9940 18:04:15 -731.093424 0.0000 BFGS: 9941 18:04:15 -731.093428 0.0000 BFGS: 9942 18:04:15 -731.093440 0.0000 BFGS: 9943 18:04:15 -731.093430 0.0000 BFGS: 9944 18:04:15 -731.093424 0.0000 BFGS: 9945 18:04:15 -731.093428 0.0000 BFGS: 9946 18:04:15 -731.093440 0.0000 BFGS: 9947 18:04:15 -731.093430 0.0000 BFGS: 9948 18:04:15 -731.093424 0.0000 BFGS: 9949 18:04:15 -731.093428 0.0000 BFGS: 9950 18:04:15 -731.093440 0.0000 BFGS: 9951 18:04:15 -731.093430 0.0000 BFGS: 9952 18:04:15 -731.093424 0.0000 BFGS: 9953 18:04:15 -731.093428 0.0000 BFGS: 9954 18:04:15 -731.093440 0.0000 BFGS: 9955 18:04:15 -731.093430 0.0000 BFGS: 9956 18:04:15 -731.093424 0.0000 BFGS: 9957 18:04:15 -731.093428 0.0000 BFGS: 9958 18:04:15 -731.093440 0.0000 BFGS: 9959 18:04:15 -731.093430 0.0000 BFGS: 9960 18:04:15 -731.093424 0.0000 BFGS: 9961 18:04:15 -731.093428 0.0000 BFGS: 9962 18:04:15 -731.093440 0.0000 BFGS: 9963 18:04:15 -731.093430 0.0000 BFGS: 9964 18:04:15 -731.093424 0.0000 BFGS: 9965 18:04:15 -731.093428 0.0000 BFGS: 9966 18:04:15 -731.093440 0.0000 BFGS: 9967 18:04:15 -731.093430 0.0000 BFGS: 9968 18:04:15 -731.093424 0.0000 BFGS: 9969 18:04:15 -731.093428 0.0000 BFGS: 9970 18:04:15 -731.093440 0.0000 BFGS: 9971 18:04:15 -731.093430 0.0000 BFGS: 9972 18:04:15 -731.093424 0.0000 BFGS: 9973 18:04:15 -731.093428 0.0000 BFGS: 9974 18:04:15 -731.093440 0.0000 BFGS: 9975 18:04:15 -731.093430 0.0000 BFGS: 9976 18:04:15 -731.093424 0.0000 BFGS: 9977 18:04:16 -731.093428 0.0000 BFGS: 9978 18:04:16 -731.093440 0.0000 BFGS: 9979 18:04:16 -731.093430 0.0000 BFGS: 9980 18:04:16 -731.093434 0.0000 BFGS: 9981 18:04:16 -731.093429 0.0000 BFGS: 9982 18:04:16 -731.093429 0.0000 BFGS: 9983 18:04:16 -731.093435 0.0000 BFGS: 9984 18:04:16 -731.093429 0.0000 BFGS: 9985 18:04:16 -731.093429 0.0000 BFGS: 9986 18:04:16 -731.093440 0.0000 BFGS: 9987 18:04:16 -731.093430 0.0000 BFGS: 9988 18:04:16 -731.093435 0.0000 BFGS: 9989 18:04:16 -731.093429 0.0000 BFGS: 9990 18:04:16 -731.093429 0.0000 BFGS: 9991 18:04:16 -731.093435 0.0000 BFGS: 9992 18:04:16 -731.093428 0.0000 BFGS: 9993 18:04:16 -731.093429 0.0000 BFGS: 9994 18:04:16 -731.093440 0.0000 BFGS: 9995 18:04:16 -731.093430 0.0000 BFGS: 9996 18:04:16 -731.093435 0.0000 BFGS: 9997 18:04:16 -731.093428 0.0000 BFGS: 9998 18:04:16 -731.093429 0.0000 BFGS: 9999 18:04:16 -731.093440 0.0000 BFGS: 10000 18:04:16 -731.093430 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.7448703492778733e-07 eV/Angstrom Maximum stress component: 1.44198480907759e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.00000000e+00 5.00000000e-01] [2.41190298e-15 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 8.81031685e-27 1.19060302e-31] [2.41190298e-15 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.32267884e-01 1.76413686e-01 3.93714156e-01] [8.23586314e-01 6.55854198e-01 3.93714156e-01] [3.44145802e-01 1.67732116e-01 3.93714156e-01] [4.98934551e-01 5.09747019e-01 7.27047490e-01] [4.90252981e-01 9.89187531e-01 7.27047490e-01] [1.08124686e-02 5.01065449e-01 7.27047490e-01] [1.65601217e-01 8.43080353e-01 6.03808231e-02] [1.56919647e-01 3.22520865e-01 6.03808231e-02] [6.77479135e-01 8.34398783e-01 6.03808231e-02] [1.67732116e-01 8.23586314e-01 6.06285844e-01] [1.76413686e-01 3.44145802e-01 6.06285844e-01] [6.55854198e-01 8.32267884e-01 6.06285844e-01] [8.34398783e-01 1.56919647e-01 9.39619177e-01] [8.43080353e-01 6.77479135e-01 9.39619177e-01] [3.22520865e-01 1.65601217e-01 9.39619177e-01] [5.01065449e-01 4.90252981e-01 2.72952510e-01] [5.09747019e-01 1.08124686e-02 2.72952510e-01] [9.89187531e-01 4.98934551e-01 2.72952510e-01] [1.03666186e-02 3.77629422e-01 3.83898576e-01] [6.22370578e-01 6.32737197e-01 3.83898576e-01] [3.67262803e-01 9.89633381e-01 3.83898576e-01] [6.77033285e-01 7.10962755e-01 7.17231910e-01] [2.89037245e-01 9.66070530e-01 7.17231910e-01] [3.39294700e-02 3.22966715e-01 7.17231910e-01] [3.43699952e-01 4.42960886e-02 5.05652432e-02] [9.55703911e-01 2.99403863e-01 5.05652432e-02] [7.00596137e-01 6.56300048e-01 5.05652432e-02] [9.89633381e-01 6.22370578e-01 6.16101424e-01] [3.77629422e-01 3.67262803e-01 6.16101424e-01] [6.32737197e-01 1.03666186e-02 6.16101424e-01] [6.56300048e-01 9.55703911e-01 9.49434757e-01] [4.42960886e-02 7.00596137e-01 9.49434757e-01] [2.99403863e-01 3.43699952e-01 9.49434757e-01] [3.22966715e-01 2.89037245e-01 2.82768090e-01] [7.10962755e-01 3.39294700e-02 2.82768090e-01] [9.66070530e-01 6.77033285e-01 2.82768090e-01]] cellpar = Cell([[8.469703713436482, 1.1675290335973634e-10, -5.195496508787624e-18], [-4.234851856819377, 7.334978578305015, -1.5501178528577858e-17], [-6.6628450464344746e-18, 8.688931651776384e-16, 10.747393003055763]]) forces = [[ 1.65105266e-27 -1.54300742e-27 9.64630548e-28] [-3.04078763e-27 -4.19162411e-38 3.85852219e-27] [-4.56118145e-27 -6.28745565e-38 3.37620692e-27] [-4.13357069e-27 6.83037953e-27 -2.89389164e-27] [ 3.04078763e-27 4.19163970e-38 -1.92926110e-27] [ 7.60196908e-27 -5.26679867e-27 -1.56752464e-27] [ 7.60196908e-28 -1.31669967e-27 2.78261162e-45] [-3.04078763e-27 -4.19165530e-38 1.86528385e-45] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.87924579e-26 -1.48128713e-27 -1.41077218e-26] [-1.06427567e-26 2.10671947e-26 -7.71704438e-27] [-4.63720114e-26 3.12716171e-26 -1.35048277e-26] [-2.95526548e-26 2.79798680e-27 -1.32636700e-27] [ 1.06427567e-26 -2.10671947e-26 -7.71704438e-27] [ 4.56118145e-26 -3.16007920e-26 -1.92926110e-27] [ 2.43263011e-26 3.35331176e-37 -1.54340888e-26] [-2.43263011e-26 4.21343894e-26 -7.71704438e-27] [-6.08157527e-26 2.10671947e-26 -1.54340888e-26] [ 4.32657019e-11 -8.34122449e-09 -2.46707406e-08] [ 7.20207946e-09 4.20808144e-09 -2.46707406e-08] [-7.24534516e-09 4.13314305e-09 -2.46707406e-08] [ 4.32657019e-11 -8.34122449e-09 -2.46707406e-08] [ 7.20207946e-09 4.20808144e-09 -2.46707406e-08] [-7.24534516e-09 4.13314305e-09 -2.46707406e-08] [ 4.32657019e-11 -8.34122449e-09 -2.46707406e-08] [ 7.20207946e-09 4.20808144e-09 -2.46707406e-08] [-7.24534516e-09 4.13314305e-09 -2.46707406e-08] [-4.32657019e-11 8.34122449e-09 2.46707406e-08] [-7.20207946e-09 -4.20808144e-09 2.46707406e-08] [ 7.24534516e-09 -4.13314305e-09 2.46707406e-08] [-4.32657019e-11 8.34122449e-09 2.46707406e-08] [-7.20207946e-09 -4.20808144e-09 2.46707406e-08] [ 7.24534516e-09 -4.13314305e-09 2.46707406e-08] [-4.32657019e-11 8.34122449e-09 2.46707406e-08] [-7.20207946e-09 -4.20808144e-09 2.46707406e-08] [ 7.24534516e-09 -4.13314305e-09 2.46707406e-08] [ 2.24338805e-07 2.46189172e-08 2.74487035e-07] [-1.33490010e-07 1.81973645e-07 2.74487035e-07] [-9.08487947e-08 -2.06592563e-07 2.74487035e-07] [ 2.24338805e-07 2.46189172e-08 2.74487035e-07] [-1.33490010e-07 1.81973645e-07 2.74487035e-07] [-9.08487947e-08 -2.06592563e-07 2.74487035e-07] [ 2.24338805e-07 2.46189172e-08 2.74487035e-07] [-1.33490010e-07 1.81973645e-07 2.74487035e-07] [-9.08487947e-08 -2.06592563e-07 2.74487035e-07] [-2.24338805e-07 -2.46189172e-08 -2.74487035e-07] [ 1.33490010e-07 -1.81973645e-07 -2.74487035e-07] [ 9.08487947e-08 2.06592563e-07 -2.74487035e-07] [-2.24338805e-07 -2.46189172e-08 -2.74487035e-07] [ 1.33490010e-07 -1.81973645e-07 -2.74487035e-07] [ 9.08487947e-08 2.06592563e-07 -2.74487035e-07] [-2.24338805e-07 -2.46189172e-08 -2.74487035e-07] [ 1.33490010e-07 -1.81973645e-07 -2.74487035e-07] [ 9.08487947e-08 2.06592563e-07 -2.74487035e-07]] stress = [-1.44198481e-08 -1.44198481e-08 -1.36047270e-08 -1.88951751e-24 -1.16744103e-24 -4.30613431e-23] energy per atom = -13.538767214653845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0