element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 14:38:39 -736.631381 0.762191 BFGS: 1 14:38:39 -736.933616 0.529681 BFGS: 2 14:38:39 -737.257396 0.213440 BFGS: 3 14:38:39 -737.265450 0.212970 BFGS: 4 14:38:39 -737.302529 0.179773 BFGS: 5 14:38:39 -737.343379 0.171970 BFGS: 6 14:38:39 -737.360379 0.136037 BFGS: 7 14:38:39 -737.371338 0.162730 BFGS: 8 14:38:39 -737.380665 0.169748 BFGS: 9 14:38:39 -737.389188 0.166412 BFGS: 10 14:38:40 -737.396723 0.157001 BFGS: 11 14:38:40 -737.404696 0.144072 BFGS: 12 14:38:40 -737.415049 0.125804 BFGS: 13 14:38:40 -737.429467 0.152055 BFGS: 14 14:38:40 -737.446749 0.118040 BFGS: 15 14:38:40 -737.454831 0.071641 BFGS: 16 14:38:40 -737.458220 0.062875 BFGS: 17 14:38:40 -737.460595 0.066909 BFGS: 18 14:38:40 -737.462214 0.068153 BFGS: 19 14:38:40 -737.463062 0.066299 BFGS: 20 14:38:40 -737.463656 0.063546 BFGS: 21 14:38:40 -737.464551 0.059486 BFGS: 22 14:38:40 -737.467136 0.091141 BFGS: 23 14:38:40 -737.473696 0.147512 BFGS: 24 14:38:40 -737.482096 0.177128 BFGS: 25 14:38:40 -737.488784 0.186853 BFGS: 26 14:38:40 -737.497383 0.182939 BFGS: 27 14:38:40 -737.510591 0.170170 BFGS: 28 14:38:40 -737.517182 0.152251 BFGS: 29 14:38:40 -737.526684 0.131061 BFGS: 30 14:38:40 -737.540406 0.108743 BFGS: 31 14:38:40 -737.550551 0.096443 BFGS: 32 14:38:40 -737.555848 0.099113 BFGS: 33 14:38:40 -737.560987 0.101081 BFGS: 34 14:38:40 -737.566569 0.102497 BFGS: 35 14:38:41 -737.575150 0.103314 BFGS: 36 14:38:41 -737.583391 0.103723 BFGS: 37 14:38:41 -737.588329 0.103485 BFGS: 38 14:38:41 -737.593395 0.102640 BFGS: 39 14:38:41 -737.601540 0.101472 BFGS: 40 14:38:41 -737.606232 0.099687 BFGS: 41 14:38:41 -737.610575 0.097394 BFGS: 42 14:38:41 -737.615143 0.094508 BFGS: 43 14:38:41 -737.618293 0.090811 BFGS: 44 14:38:41 -737.626099 0.086423 BFGS: 45 14:38:41 -737.626698 0.085477 BFGS: 46 14:38:42 -737.621510 0.083966 BFGS: 47 14:38:42 -737.622147 0.083888 BFGS: 48 14:38:42 -737.622846 0.083942 BFGS: 49 14:38:42 -737.625375 0.084286 BFGS: 50 14:38:43 -737.628025 0.084220 BFGS: 51 14:38:43 -737.633769 0.095479 BFGS: 52 14:38:43 -737.638515 0.102773 BFGS: 53 14:38:43 -737.643028 0.107540 BFGS: 54 14:38:43 -737.647510 0.110998 BFGS: 55 14:38:43 -737.650310 0.113663 BFGS: 56 14:38:43 -737.654650 0.115804 BFGS: 57 14:38:43 -737.658991 0.117555 BFGS: 58 14:38:44 -737.663313 0.119033 BFGS: 59 14:38:44 -737.667562 0.120293 BFGS: 60 14:38:44 -737.672075 0.121381 BFGS: 61 14:38:44 -737.676659 0.122318 BFGS: 62 14:38:44 -737.680988 0.123156 BFGS: 63 14:38:44 -737.685225 0.123890 BFGS: 64 14:38:44 -737.689476 0.124530 BFGS: 65 14:38:45 -737.692144 0.125066 BFGS: 66 14:38:45 -737.696305 0.125548 BFGS: 67 14:38:45 -737.702110 0.125948 BFGS: 68 14:38:45 -737.707963 0.126346 BFGS: 69 14:38:46 -737.712122 0.126744 BFGS: 70 14:38:46 -737.716478 0.127071 BFGS: 71 14:38:46 -737.720825 0.127390 BFGS: 72 14:38:46 -737.725011 0.127653 BFGS: 73 14:38:46 -737.729277 0.127886 BFGS: 74 14:38:47 -737.733450 0.128081 BFGS: 75 14:38:47 -737.737840 0.128250 BFGS: 76 14:38:47 -737.742032 0.128392 BFGS: 77 14:38:48 -737.749392 0.128518 BFGS: 78 14:38:48 -737.755144 0.128655 BFGS: 79 14:38:49 -737.759443 0.128661 BFGS: 80 14:38:49 -737.765155 0.128731 BFGS: 81 14:38:49 -737.778735 0.128710 BFGS: 82 14:38:49 -737.783422 0.128340 BFGS: 83 14:38:50 -737.789520 0.128049 BFGS: 84 14:38:50 -737.793808 0.127829 BFGS: 85 14:38:50 -737.798039 0.127647 BFGS: 86 14:38:50 -737.804046 0.127490 BFGS: 87 14:38:50 -737.808347 0.127350 BFGS: 88 14:38:51 -737.812652 0.127142 BFGS: 89 14:38:51 -737.816914 0.126973 BFGS: 90 14:38:51 -737.821119 0.126792 BFGS: 91 14:38:51 -737.825298 0.126617 BFGS: 92 14:38:52 -737.829498 0.126443 BFGS: 93 14:38:52 -737.833817 0.126265 BFGS: 94 14:38:52 -737.837915 0.126083 BFGS: 95 14:38:52 -737.843680 0.125895 BFGS: 96 14:38:52 -737.847927 0.125747 BFGS: 97 14:38:52 -737.852059 0.125529 BFGS: 98 14:38:52 -737.859569 0.125339 BFGS: 99 14:38:52 -737.863766 0.124917 BFGS: 100 14:38:52 -737.867887 0.124676 BFGS: 101 14:38:53 -737.873951 0.124404 BFGS: 102 14:38:53 -737.878410 0.124173 BFGS: 103 14:38:53 -737.882575 0.123855 BFGS: 104 14:38:53 -737.887063 0.123602 BFGS: 105 14:38:53 -737.891175 0.123319 BFGS: 106 14:38:54 -737.895521 0.123075 BFGS: 107 14:38:54 -737.900007 0.122814 BFGS: 108 14:38:54 -737.905877 0.122557 BFGS: 109 14:38:54 -737.910026 0.122310 BFGS: 110 14:38:54 -737.914421 0.121996 BFGS: 111 14:38:54 -737.920101 0.121756 BFGS: 112 14:38:55 -737.924272 0.121526 BFGS: 113 14:38:55 -737.928400 0.121194 BFGS: 114 14:38:55 -737.938683 0.120893 BFGS: 115 14:38:55 -737.942850 0.120611 BFGS: 116 14:38:55 -737.947064 0.120204 BFGS: 117 14:38:55 -737.951117 0.119796 BFGS: 118 14:38:55 -737.955340 0.119401 BFGS: 119 14:38:56 -737.959436 0.119013 BFGS: 120 14:38:56 -737.963471 0.118636 BFGS: 121 14:38:56 -737.967883 0.118249 BFGS: 122 14:38:56 -737.971963 0.117878 BFGS: 123 14:38:56 -737.975990 0.117499 BFGS: 124 14:38:56 -737.981711 0.117116 BFGS: 125 14:38:56 -737.985801 0.116778 BFGS: 126 14:38:56 -737.989766 0.116401 BFGS: 127 14:38:56 -738.000346 0.116043 BFGS: 128 14:38:56 -738.004277 0.115736 BFGS: 129 14:38:56 -738.008291 0.115373 BFGS: 130 14:38:56 -738.013963 0.115030 BFGS: 131 14:38:57 -738.018188 0.114691 BFGS: 132 14:38:57 -738.022217 0.114284 BFGS: 133 14:38:57 -738.026459 0.113887 BFGS: 134 14:38:57 -738.030455 0.113451 BFGS: 135 14:38:57 -738.034392 0.113007 BFGS: 136 14:38:57 -738.038402 0.112537 BFGS: 137 14:38:57 -738.042283 0.112054 BFGS: 138 14:38:57 -738.046221 0.111546 BFGS: 139 14:38:57 -738.051868 0.111007 BFGS: 140 14:38:57 -738.055907 0.110610 BFGS: 141 14:38:58 -738.059709 0.109970 BFGS: 142 14:38:58 -738.063862 0.109509 BFGS: 143 14:38:58 -738.069479 0.108918 BFGS: 144 14:38:58 -738.074876 0.108338 BFGS: 145 14:38:58 -738.079002 0.107772 BFGS: 146 14:38:58 -738.082969 0.107192 BFGS: 147 14:38:58 -738.092931 0.106625 BFGS: 148 14:38:59 -738.096709 0.106239 BFGS: 149 14:38:59 -738.114484 0.105496 BFGS: 150 14:38:59 -738.124513 0.104572 BFGS: 151 14:38:59 -738.128286 0.104162 BFGS: 152 14:38:59 -738.132046 0.103493 BFGS: 153 14:38:59 -738.135831 0.102964 BFGS: 154 14:38:59 -738.141213 0.102240 BFGS: 155 14:38:59 -738.144932 0.101501 BFGS: 156 14:38:59 -738.148985 0.100901 BFGS: 157 14:38:59 -738.154257 0.100146 BFGS: 158 14:39:00 -738.159513 0.099465 BFGS: 159 14:39:00 -738.164681 0.098634 BFGS: 160 14:39:00 -738.168357 0.098079 BFGS: 161 14:39:00 -738.171982 0.097140 BFGS: 162 14:39:00 -738.175394 0.096503 BFGS: 163 14:39:00 -738.178916 0.095503 BFGS: 164 14:39:00 -738.188679 0.094794 BFGS: 165 14:39:01 -738.192086 0.093725 BFGS: 166 14:39:01 -738.195531 0.093102 BFGS: 167 14:39:01 -738.200562 0.092018 BFGS: 168 14:39:01 -738.211750 0.091416 BFGS: 169 14:39:01 -738.221589 0.090147 BFGS: 170 14:39:01 -738.224952 0.089220 BFGS: 171 14:39:02 -738.228232 0.088555 BFGS: 172 14:39:02 -738.231487 0.087684 BFGS: 173 14:39:02 -738.234744 0.086870 BFGS: 174 14:39:02 -738.239668 0.085930 BFGS: 175 14:39:02 -738.244411 0.084968 BFGS: 176 14:39:02 -738.247565 0.083806 BFGS: 177 14:39:02 -738.250721 0.082997 BFGS: 178 14:39:02 -738.253658 0.081797 BFGS: 179 14:39:03 -738.256674 0.080857 BFGS: 180 14:39:03 -738.260038 0.079578 BFGS: 181 14:39:03 -738.283113 0.078541 BFGS: 182 14:39:03 -738.286501 0.077023 BFGS: 183 14:39:04 -738.295952 0.076310 BFGS: 184 14:39:04 -738.299017 0.074441 BFGS: 185 14:39:04 -738.301791 0.073943 BFGS: 186 14:39:04 -738.306301 0.072137 BFGS: 187 14:39:04 -738.309691 0.071485 BFGS: 188 14:39:04 -738.313881 0.069708 BFGS: 189 14:39:04 -738.318177 0.068937 BFGS: 190 14:39:05 -738.320767 0.066943 BFGS: 191 14:39:05 -738.324892 0.066099 BFGS: 192 14:39:05 -738.327294 0.064209 BFGS: 193 14:39:05 -738.331344 0.063140 BFGS: 194 14:39:05 -738.334129 0.061231 BFGS: 195 14:39:05 -738.338048 0.060111 BFGS: 196 14:39:05 -738.340401 0.058207 BFGS: 197 14:39:05 -738.342692 0.056877 BFGS: 198 14:39:05 -738.352643 0.054991 BFGS: 199 14:39:06 -738.357807 0.053581 BFGS: 200 14:39:06 -738.359865 0.051580 BFGS: 201 14:39:06 -738.361743 0.050184 BFGS: 202 14:39:06 -738.365178 0.048165 BFGS: 203 14:39:06 -738.366899 0.046654 BFGS: 204 14:39:06 -738.370315 0.044540 BFGS: 205 14:39:06 -738.371925 0.042634 BFGS: 206 14:39:06 -738.375020 0.040654 BFGS: 207 14:39:06 -738.376507 0.038645 BFGS: 208 14:39:06 -738.379465 0.036542 BFGS: 209 14:39:06 -738.380705 0.034351 BFGS: 210 14:39:07 -738.381989 0.032213 BFGS: 211 14:39:07 -738.384641 0.029881 BFGS: 212 14:39:07 -738.390416 0.027507 BFGS: 213 14:39:07 -738.396301 0.024954 BFGS: 214 14:39:07 -738.397240 0.022789 BFGS: 215 14:39:07 -738.398023 0.020285 BFGS: 216 14:39:07 -738.398708 0.017979 BFGS: 217 14:39:07 -738.399484 0.015225 BFGS: 218 14:39:07 -738.399995 0.012722 BFGS: 219 14:39:07 -738.400262 0.009532 BFGS: 220 14:39:07 -738.400492 0.006886 BFGS: 221 14:39:08 -738.402154 0.002442 BFGS: 222 14:39:08 -738.402190 0.002535 BFGS: 223 14:39:08 -738.402179 0.000922 BFGS: 224 14:39:08 -738.402188 0.000568 BFGS: 225 14:39:08 -738.402167 0.000406 BFGS: 226 14:39:08 -738.402156 0.000285 BFGS: 227 14:39:08 -738.402157 0.000181 BFGS: 228 14:39:08 -738.402176 0.000117 BFGS: 229 14:39:08 -738.402168 0.000068 BFGS: 230 14:39:08 -738.402164 0.000018 BFGS: 231 14:39:08 -738.402149 0.000004 BFGS: 232 14:39:09 -738.402172 0.000001 BFGS: 233 14:39:09 -738.402161 0.000001 BFGS: 234 14:39:09 -738.402162 0.000001 BFGS: 235 14:39:09 -738.402168 0.000000 BFGS: 236 14:39:09 -738.402173 0.000000 BFGS: 237 14:39:09 -738.402156 0.000003 BFGS: 238 14:39:09 -738.402174 0.000000 BFGS: 239 14:39:09 -738.402158 0.000000 BFGS: 240 14:39:09 -738.402148 0.000000 BFGS: 241 14:39:09 -738.402161 0.000008 BFGS: 242 14:39:09 -738.402165 0.000000 BFGS: 243 14:39:09 -738.402162 0.000000 BFGS: 244 14:39:09 -738.402166 0.000000 BFGS: 245 14:39:09 -738.402150 0.000001 BFGS: 246 14:39:09 -738.402160 0.000000 BFGS: 247 14:39:09 -738.402168 0.000000 BFGS: 248 14:39:09 -738.402172 0.000000 BFGS: 249 14:39:09 -738.402161 0.000001 BFGS: 250 14:39:10 -738.402169 0.000000 BFGS: 251 14:39:10 -738.402162 0.000000 BFGS: 252 14:39:10 -738.402172 0.000000 BFGS: 253 14:39:10 -738.402159 0.000000 BFGS: 254 14:39:10 -738.402170 0.000000 BFGS: 255 14:39:10 -738.402172 0.000000 BFGS: 256 14:39:10 -738.402161 0.000000 BFGS: 257 14:39:10 -738.402169 0.000000 BFGS: 258 14:39:10 -738.402171 0.000000 BFGS: 259 14:39:10 -738.402160 0.000000 BFGS: 260 14:39:10 -738.402172 0.000000 BFGS: 261 14:39:10 -738.402160 0.000000 BFGS: 262 14:39:10 -738.402170 0.000000 BFGS: 263 14:39:10 -738.402171 0.000000 BFGS: 264 14:39:10 -738.402171 0.000000 BFGS: 265 14:39:10 -738.402160 0.000000 BFGS: 266 14:39:10 -738.402171 0.000000 BFGS: 267 14:39:10 -738.402170 0.000000 BFGS: 268 14:39:10 -738.402171 0.000000 BFGS: 269 14:39:10 -738.402160 0.000000 BFGS: 270 14:39:10 -738.402171 0.000000 BFGS: 271 14:39:10 -738.402159 0.000000 BFGS: 272 14:39:11 -738.402172 0.000000 BFGS: 273 14:39:11 -738.402171 0.000000 BFGS: 274 14:39:11 -738.402170 0.000000 BFGS: 275 14:39:11 -738.402160 0.000000 BFGS: 276 14:39:11 -738.402171 0.000000 BFGS: 277 14:39:11 -738.402170 0.000000 BFGS: 278 14:39:11 -738.402160 0.000000 BFGS: 279 14:39:11 -738.402172 0.000000 BFGS: 280 14:39:11 -738.402169 0.000000 BFGS: 281 14:39:11 -738.402160 0.000000 BFGS: 282 14:39:11 -738.402169 0.000000 BFGS: 283 14:39:11 -738.402171 0.000000 BFGS: 284 14:39:11 -738.402162 0.000000 BFGS: 285 14:39:11 -738.402169 0.000000 BFGS: 286 14:39:11 -738.402171 0.000000 BFGS: 287 14:39:11 -738.402162 0.000000 BFGS: 288 14:39:11 -738.402169 0.000000 BFGS: 289 14:39:11 -738.402172 0.000000 BFGS: 290 14:39:11 -738.402159 0.000000 BFGS: 291 14:39:11 -738.402170 0.000000 BFGS: 292 14:39:11 -738.402170 0.000000 BFGS: 293 14:39:11 -738.402162 0.000000 BFGS: 294 14:39:11 -738.402169 0.000000 BFGS: 295 14:39:11 -738.402172 0.000000 BFGS: 296 14:39:11 -738.402160 0.000000 BFGS: 297 14:39:11 -738.402169 0.000000 BFGS: 298 14:39:11 -738.402172 0.000000 BFGS: 299 14:39:11 -738.402169 0.000000 BFGS: 300 14:39:11 -738.402162 0.000000 BFGS: 301 14:39:11 -738.402170 0.000000 BFGS: 302 14:39:12 -738.402159 0.000000 BFGS: 303 14:39:12 -738.402172 0.000000 BFGS: 304 14:39:12 -738.402159 0.000000 BFGS: 305 14:39:12 -738.402172 0.000000 BFGS: 306 14:39:12 -738.402169 0.000000 BFGS: 307 14:39:12 -738.402160 0.000000 BFGS: 308 14:39:12 -738.402172 0.000000 BFGS: 309 14:39:12 -738.402169 0.000000 BFGS: 310 14:39:12 -738.402172 0.000000 BFGS: 311 14:39:12 -738.402159 0.000000 BFGS: 312 14:39:12 -738.402171 0.000000 BFGS: 313 14:39:12 -738.402172 0.000000 BFGS: 314 14:39:12 -738.402158 0.000000 BFGS: 315 14:39:12 -738.402172 0.000000 BFGS: 316 14:39:12 -738.402171 0.000000 BFGS: 317 14:39:12 -738.402160 0.000000 BFGS: 318 14:39:12 -738.402171 0.000000 BFGS: 319 14:39:12 -738.402172 0.000000 BFGS: 320 14:39:12 -738.402159 0.000000 BFGS: 321 14:39:12 -738.402171 0.000000 BFGS: 322 14:39:12 -738.402170 0.000000 BFGS: 323 14:39:12 -738.402160 0.000000 BFGS: 324 14:39:12 -738.402169 0.000000 BFGS: 325 14:39:13 -738.402160 0.000000 BFGS: 326 14:39:13 -738.402171 0.000000 BFGS: 327 14:39:13 -738.402172 0.000000 BFGS: 328 14:39:13 -738.402159 0.000000 BFGS: 329 14:39:13 -738.402171 0.000000 BFGS: 330 14:39:13 -738.402170 0.000000 BFGS: 331 14:39:13 -738.402160 0.000000 BFGS: 332 14:39:13 -738.402172 0.000000 BFGS: 333 14:39:13 -738.402169 0.000000 BFGS: 334 14:39:13 -738.402161 0.000000 BFGS: 335 14:39:13 -738.402169 0.000000 BFGS: 336 14:39:13 -738.402171 0.000000 BFGS: 337 14:39:13 -738.402170 0.000000 BFGS: 338 14:39:13 -738.402160 0.000000 BFGS: 339 14:39:13 -738.402171 0.000000 BFGS: 340 14:39:13 -738.402170 0.000000 BFGS: 341 14:39:13 -738.402160 0.000000 BFGS: 342 14:39:13 -738.402170 0.000000 BFGS: 343 14:39:13 -738.402171 0.000000 BFGS: 344 14:39:14 -738.402159 0.000000 BFGS: 345 14:39:14 -738.402172 0.000000 BFGS: 346 14:39:14 -738.402171 0.000000 BFGS: 347 14:39:14 -738.402162 0.000000 BFGS: 348 14:39:14 -738.402169 0.000000 BFGS: 349 14:39:14 -738.402171 0.000000 BFGS: 350 14:39:14 -738.402170 0.000000 BFGS: 351 14:39:14 -738.402160 0.000000 BFGS: 352 14:39:14 -738.402171 0.000000 BFGS: 353 14:39:14 -738.402170 0.000000 BFGS: 354 14:39:14 -738.402160 0.000000 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-738.402159 0.000000 BFGS: 9887 14:44:23 -738.402172 0.000000 BFGS: 9888 14:44:23 -738.402169 0.000000 BFGS: 9889 14:44:23 -738.402162 0.000000 BFGS: 9890 14:44:23 -738.402168 0.000000 BFGS: 9891 14:44:23 -738.402162 0.000000 BFGS: 9892 14:44:23 -738.402171 0.000000 BFGS: 9893 14:44:23 -738.402171 0.000000 BFGS: 9894 14:44:23 -738.402169 0.000000 BFGS: 9895 14:44:23 -738.402162 0.000000 BFGS: 9896 14:44:23 -738.402169 0.000000 BFGS: 9897 14:44:23 -738.402172 0.000000 BFGS: 9898 14:44:23 -738.402159 0.000000 BFGS: 9899 14:44:23 -738.402172 0.000000 BFGS: 9900 14:44:23 -738.402170 0.000000 BFGS: 9901 14:44:23 -738.402160 0.000000 BFGS: 9902 14:44:23 -738.402170 0.000000 BFGS: 9903 14:44:23 -738.402171 0.000000 BFGS: 9904 14:44:23 -738.402160 0.000000 BFGS: 9905 14:44:23 -738.402171 0.000000 BFGS: 9906 14:44:23 -738.402171 0.000000 BFGS: 9907 14:44:23 -738.402160 0.000000 BFGS: 9908 14:44:23 -738.402171 0.000000 BFGS: 9909 14:44:23 -738.402170 0.000000 BFGS: 9910 14:44:23 -738.402171 0.000000 BFGS: 9911 14:44:23 -738.402159 0.000000 BFGS: 9912 14:44:23 -738.402171 0.000000 BFGS: 9913 14:44:23 -738.402162 0.000000 BFGS: 9914 14:44:24 -738.402169 0.000000 BFGS: 9915 14:44:24 -738.402172 0.000000 BFGS: 9916 14:44:24 -738.402159 0.000000 BFGS: 9917 14:44:24 -738.402171 0.000000 BFGS: 9918 14:44:24 -738.402172 0.000000 BFGS: 9919 14:44:24 -738.402159 0.000000 BFGS: 9920 14:44:24 -738.402171 0.000000 BFGS: 9921 14:44:24 -738.402160 0.000000 BFGS: 9922 14:44:24 -738.402169 0.000000 BFGS: 9923 14:44:24 -738.402172 0.000000 BFGS: 9924 14:44:24 -738.402169 0.000000 BFGS: 9925 14:44:24 -738.402162 0.000000 BFGS: 9926 14:44:24 -738.402171 0.000000 BFGS: 9927 14:44:24 -738.402169 0.000000 BFGS: 9928 14:44:24 -738.402162 0.000000 BFGS: 9929 14:44:24 -738.402169 0.000000 BFGS: 9930 14:44:24 -738.402172 0.000000 BFGS: 9931 14:44:24 -738.402168 0.000000 BFGS: 9932 14:44:24 -738.402162 0.000000 BFGS: 9933 14:44:24 -738.402171 0.000000 BFGS: 9934 14:44:24 -738.402159 0.000000 BFGS: 9935 14:44:24 -738.402172 0.000000 BFGS: 9936 14:44:24 -738.402169 0.000000 BFGS: 9937 14:44:24 -738.402162 0.000000 BFGS: 9938 14:44:24 -738.402171 0.000000 BFGS: 9939 14:44:24 -738.402169 0.000000 BFGS: 9940 14:44:24 -738.402172 0.000000 BFGS: 9941 14:44:24 -738.402159 0.000000 BFGS: 9942 14:44:24 -738.402171 0.000000 BFGS: 9943 14:44:24 -738.402160 0.000000 BFGS: 9944 14:44:24 -738.402171 0.000000 BFGS: 9945 14:44:24 -738.402170 0.000000 BFGS: 9946 14:44:24 -738.402160 0.000000 BFGS: 9947 14:44:24 -738.402170 0.000000 BFGS: 9948 14:44:24 -738.402171 0.000000 BFGS: 9949 14:44:24 -738.402159 0.000000 BFGS: 9950 14:44:24 -738.402172 0.000000 BFGS: 9951 14:44:24 -738.402170 0.000000 BFGS: 9952 14:44:24 -738.402162 0.000000 BFGS: 9953 14:44:24 -738.402169 0.000000 BFGS: 9954 14:44:24 -738.402172 0.000000 BFGS: 9955 14:44:24 -738.402159 0.000000 BFGS: 9956 14:44:24 -738.402172 0.000000 BFGS: 9957 14:44:24 -738.402169 0.000000 BFGS: 9958 14:44:24 -738.402162 0.000000 BFGS: 9959 14:44:24 -738.402172 0.000000 BFGS: 9960 14:44:24 -738.402169 0.000000 BFGS: 9961 14:44:24 -738.402162 0.000000 BFGS: 9962 14:44:24 -738.402168 0.000000 BFGS: 9963 14:44:24 -738.402162 0.000000 BFGS: 9964 14:44:24 -738.402171 0.000000 BFGS: 9965 14:44:24 -738.402169 0.000000 BFGS: 9966 14:44:24 -738.402172 0.000000 BFGS: 9967 14:44:24 -738.402159 0.000000 BFGS: 9968 14:44:24 -738.402172 0.000000 BFGS: 9969 14:44:24 -738.402171 0.000000 BFGS: 9970 14:44:24 -738.402159 0.000000 BFGS: 9971 14:44:24 -738.402172 0.000000 BFGS: 9972 14:44:24 -738.402168 0.000000 BFGS: 9973 14:44:24 -738.402162 0.000000 BFGS: 9974 14:44:24 -738.402171 0.000000 BFGS: 9975 14:44:24 -738.402169 0.000000 BFGS: 9976 14:44:24 -738.402162 0.000000 BFGS: 9977 14:44:24 -738.402169 0.000000 BFGS: 9978 14:44:24 -738.402172 0.000000 BFGS: 9979 14:44:24 -738.402159 0.000000 BFGS: 9980 14:44:24 -738.402172 0.000000 BFGS: 9981 14:44:24 -738.402171 0.000000 BFGS: 9982 14:44:24 -738.402158 0.000000 BFGS: 9983 14:44:24 -738.402172 0.000000 BFGS: 9984 14:44:24 -738.402171 0.000000 BFGS: 9985 14:44:24 -738.402159 0.000000 BFGS: 9986 14:44:25 -738.402172 0.000000 BFGS: 9987 14:44:25 -738.402171 0.000000 BFGS: 9988 14:44:25 -738.402160 0.000000 BFGS: 9989 14:44:25 -738.402171 0.000000 BFGS: 9990 14:44:25 -738.402170 0.000000 BFGS: 9991 14:44:25 -738.402171 0.000000 BFGS: 9992 14:44:25 -738.402159 0.000000 BFGS: 9993 14:44:25 -738.402171 0.000000 BFGS: 9994 14:44:25 -738.402160 0.000000 BFGS: 9995 14:44:25 -738.402172 0.000000 BFGS: 9996 14:44:25 -738.402169 0.000000 BFGS: 9997 14:44:25 -738.402162 0.000000 BFGS: 9998 14:44:25 -738.402169 0.000000 BFGS: 9999 14:44:25 -738.402171 0.000000 BFGS: 10000 14:44:25 -738.402160 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.466324619013413e-07 eV/Angstrom Maximum stress component: 9.518099314733408e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.37217057 0.94692024 0.3680073 ] [0.05307976 0.42525033 0.3680073 ] [0.57474967 0.62782943 0.3680073 ] [0.03883724 0.28025357 0.70134063] [0.71974643 0.75858367 0.70134063] [0.24141633 0.96116276 0.70134063] [0.7055039 0.6135869 0.03467396] [0.3864131 0.091917 0.03467396] [0.908083 0.2944961 0.03467396] [0.62782943 0.05307976 0.6319927 ] [0.94692024 0.57474967 0.6319927 ] [0.42525033 0.37217057 0.6319927 ] [0.2944961 0.3864131 0.96532604] [0.6135869 0.908083 0.96532604] [0.091917 0.7055039 0.96532604] [0.96116276 0.71974643 0.29865937] [0.28025357 0.24141633 0.29865937] [0.75858367 0.03883724 0.29865937] [0.59749972 0.11824846 0.23783093] [0.88175154 0.47925126 0.23783093] [0.52074874 0.40250028 0.23783093] [0.26416638 0.45158179 0.57116426] [0.54841821 0.81258459 0.57116426] [0.18741541 0.73583362 0.57116426] [0.93083305 0.78491512 0.90449759] [0.21508488 0.14591793 0.90449759] [0.85408207 0.06916695 0.90449759] [0.40250028 0.88175154 0.76216907] [0.11824846 0.52074874 0.76216907] [0.47925126 0.59749972 0.76216907] [0.06916695 0.21508488 0.09550241] [0.78491512 0.85408207 0.09550241] [0.14591793 0.93083305 0.09550241] [0.73583362 0.54841821 0.42883574] [0.45158179 0.18741541 0.42883574] [0.81258459 0.26416638 0.42883574] [0.45437859 0.08506186 0.26068801] [0.91493814 0.36931673 0.26068801] [0.63068327 0.54562141 0.26068801] [0.12104526 0.4183952 0.59402135] [0.5816048 0.70265006 0.59402135] [0.29734994 0.87895474 0.59402135] [0.78771193 0.75172853 0.92735468] [0.24827147 0.0359834 0.92735468] [0.9640166 0.21228807 0.92735468] [0.54562141 0.91493814 0.73931199] [0.08506186 0.63068327 0.73931199] [0.36931673 0.45437859 0.73931199] [0.21228807 0.24827147 0.07264532] [0.75172853 0.9640166 0.07264532] [0.0359834 0.78771193 0.07264532] [0.87895474 0.5816048 0.40597865] [0.4183952 0.29734994 0.40597865] [0.70265006 0.12104526 0.40597865]] cellpar = Cell([[12.401652638729214, -2.0227908607377852e-11, -3.119236780799741e-17], [-6.200826319347057, 10.740146234059937, -4.3320639144373805e-17], [-1.8308583383841054e-17, 5.405298352043687e-16, 5.983694840146847]]) forces = [[ 1.30275175e-09 -2.77855204e-10 -4.48940143e-09] [-4.10746212e-10 1.26714371e-09 -4.48940143e-09] [-8.92005542e-10 -9.89288511e-10 -4.48940143e-09] [ 1.30275175e-09 -2.77855204e-10 -4.48940143e-09] [-4.10746212e-10 1.26714371e-09 -4.48940143e-09] [-8.92005542e-10 -9.89288511e-10 -4.48940143e-09] [ 1.30275175e-09 -2.77855204e-10 -4.48940143e-09] [-4.10746212e-10 1.26714371e-09 -4.48940143e-09] [-8.92005542e-10 -9.89288511e-10 -4.48940143e-09] [-1.30275175e-09 2.77855204e-10 4.48940143e-09] [ 4.10746212e-10 -1.26714371e-09 4.48940143e-09] [ 8.92005542e-10 9.89288511e-10 4.48940143e-09] [-1.30275175e-09 2.77855204e-10 4.48940143e-09] [ 4.10746212e-10 -1.26714371e-09 4.48940143e-09] [ 8.92005542e-10 9.89288511e-10 4.48940143e-09] [-1.30275175e-09 2.77855204e-10 4.48940143e-09] [ 4.10746212e-10 -1.26714371e-09 4.48940143e-09] [ 8.92005542e-10 9.89288511e-10 4.48940143e-09] [ 1.30109868e-09 -1.43520403e-09 -4.31477092e-09] [ 5.92373810e-10 1.84438653e-09 -4.31477092e-09] [-1.89347249e-09 -4.09182495e-10 -4.31477092e-09] [ 1.30109868e-09 -1.43520403e-09 -4.31477092e-09] [ 5.92373810e-10 1.84438653e-09 -4.31477092e-09] [-1.89347249e-09 -4.09182495e-10 -4.31477092e-09] [ 1.30109868e-09 -1.43520403e-09 -4.31477092e-09] [ 5.92373810e-10 1.84438653e-09 -4.31477092e-09] [-1.89347249e-09 -4.09182495e-10 -4.31477092e-09] [-1.30109868e-09 1.43520403e-09 4.31477092e-09] [-5.92373810e-10 -1.84438653e-09 4.31477092e-09] [ 1.89347249e-09 4.09182495e-10 4.31477092e-09] [-1.30109868e-09 1.43520403e-09 4.31477092e-09] [-5.92373810e-10 -1.84438653e-09 4.31477092e-09] [ 1.89347249e-09 4.09182495e-10 4.31477092e-09] [-1.30109868e-09 1.43520403e-09 4.31477092e-09] [-5.92373810e-10 -1.84438653e-09 4.31477092e-09] [ 1.89347249e-09 4.09182495e-10 4.31477092e-09] [-1.86028400e-07 -1.71054283e-07 -1.59290011e-07] [ 2.41151554e-07 -7.55781792e-08 -1.59290011e-07] [-5.51231541e-08 2.46632462e-07 -1.59290011e-07] [-1.86028400e-07 -1.71054283e-07 -1.59290011e-07] [ 2.41151554e-07 -7.55781792e-08 -1.59290011e-07] [-5.51231541e-08 2.46632462e-07 -1.59290011e-07] [-1.86028400e-07 -1.71054283e-07 -1.59290011e-07] [ 2.41151554e-07 -7.55781792e-08 -1.59290011e-07] [-5.51231541e-08 2.46632462e-07 -1.59290011e-07] [ 1.86028400e-07 1.71054283e-07 1.59290011e-07] [-2.41151554e-07 7.55781792e-08 1.59290011e-07] [ 5.51231541e-08 -2.46632462e-07 1.59290011e-07] [ 1.86028400e-07 1.71054283e-07 1.59290011e-07] [-2.41151554e-07 7.55781792e-08 1.59290011e-07] [ 5.51231541e-08 -2.46632462e-07 1.59290011e-07] [ 1.86028400e-07 1.71054283e-07 1.59290011e-07] [-2.41151554e-07 7.55781792e-08 1.59290011e-07] [ 5.51231541e-08 -2.46632462e-07 1.59290011e-07]] stress = [-9.51809931e-09 -9.51809931e-09 -1.33835505e-09 2.67075989e-25 -9.96230470e-25 3.88087400e-23] energy per atom = -13.674114076155137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0