element(s): ['Na', 'O'] AFLOW prototype label: AB_hP12_189_fg_eh Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2557', '0.71744169', '0.17081783', '0.36754429', '0.70022554', '0.32711252'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'O', 'O'] representative atom coordinates = [[0.36754429 0. 0. ] [0.70022554 0. 0.5 ] [0. 0. 0.17081783] [0.33333333 0.66666667 0.32711252]] spacegroup = 189 cell = [[6.2557, 0, 0], [-3.12785, 5.4175951184543, 0], [0, 0, 4.4881]] ========================================= Step Time Energy fmax BFGS: 0 11:39:37 -26.953169 4.309704 BFGS: 1 11:39:37 -28.532745 7.851472 BFGS: 2 11:39:38 -29.823019 3.424815 BFGS: 3 11:39:38 -29.120089 9.597991 BFGS: 4 11:39:38 -30.092857 3.107253 BFGS: 5 11:39:38 -30.339701 1.895115 BFGS: 6 11:39:38 -30.597177 2.795658 BFGS: 7 11:39:38 -30.857416 3.457002 BFGS: 8 11:39:38 -31.148373 3.910697 BFGS: 9 11:39:38 -31.404412 4.264050 BFGS: 10 11:39:38 -31.655938 4.575902 BFGS: 11 11:39:38 -31.902287 4.868208 BFGS: 12 11:39:38 -32.144126 5.141221 BFGS: 13 11:39:38 -32.382148 5.387811 BFGS: 14 11:39:38 -32.654760 5.247497 BFGS: 15 11:39:38 -32.874821 5.498329 BFGS: 16 11:39:38 -33.150480 5.364044 BFGS: 17 11:39:38 -33.412035 5.447288 BFGS: 18 11:39:38 -33.597114 5.359183 BFGS: 19 11:39:38 -33.771743 5.150028 BFGS: 20 11:39:38 -33.934456 4.848334 BFGS: 21 11:39:38 -34.084452 4.468085 BFGS: 22 11:39:38 -34.221348 4.024786 BFGS: 23 11:39:38 -34.371992 3.561635 BFGS: 24 11:39:38 -34.478115 3.016698 BFGS: 25 11:39:38 -34.637046 2.473610 BFGS: 26 11:39:38 -34.716638 1.793267 BFGS: 27 11:39:38 -34.785295 1.172437 BFGS: 28 11:39:38 -34.844705 0.649211 BFGS: 29 11:39:38 -34.896606 0.550853 BFGS: 30 11:39:38 -34.942279 0.530218 BFGS: 31 11:39:38 -34.982712 0.508712 BFGS: 32 11:39:38 -35.018863 0.547967 BFGS: 33 11:39:38 -35.051294 0.671874 BFGS: 34 11:39:38 -35.080393 0.745408 BFGS: 35 11:39:38 -35.106449 0.776784 BFGS: 36 11:39:38 -35.129692 0.773206 BFGS: 37 11:39:38 -35.150324 0.741095 BFGS: 38 11:39:38 -35.168537 0.686238 BFGS: 39 11:39:38 -35.184534 0.613897 BFGS: 40 11:39:38 -35.198542 0.528929 BFGS: 41 11:39:38 -35.210676 0.425049 BFGS: 42 11:39:38 -35.221520 0.323977 BFGS: 43 11:39:38 -35.231416 0.228681 BFGS: 44 11:39:38 -35.240814 0.175592 BFGS: 45 11:39:38 -35.250124 0.182727 BFGS: 46 11:39:38 -35.260004 0.190116 BFGS: 47 11:39:38 -35.270997 0.195333 BFGS: 48 11:39:38 -35.283345 0.194341 BFGS: 49 11:39:38 -35.293963 0.175278 BFGS: 50 11:39:38 -35.219411 0.607513 BFGS: 51 11:39:39 -35.227952 0.542757 BFGS: 52 11:39:39 -35.307478 0.289727 BFGS: 53 11:39:39 -35.310222 0.282151 BFGS: 54 11:39:39 -35.312723 0.212416 BFGS: 55 11:39:39 -35.317307 0.148034 BFGS: 56 11:39:39 -35.248383 0.564726 BFGS: 57 11:39:39 -35.255340 0.559100 BFGS: 58 11:39:39 -35.332269 0.609796 BFGS: 59 11:39:39 -35.334783 0.513386 BFGS: 60 11:39:39 -35.336677 0.343818 BFGS: 61 11:39:39 -35.338104 0.108731 BFGS: 62 11:39:39 -35.339241 0.146914 BFGS: 63 11:39:39 -35.341069 0.447890 BFGS: 64 11:39:39 -35.344321 0.788004 BFGS: 65 11:39:39 -35.348476 0.954880 BFGS: 66 11:39:39 -35.352844 0.901981 BFGS: 67 11:39:39 -35.356708 0.709393 BFGS: 68 11:39:39 -35.359866 0.467044 BFGS: 69 11:39:39 -35.362386 0.225316 BFGS: 70 11:39:39 -35.364440 0.189049 BFGS: 71 11:39:39 -35.366221 0.252026 BFGS: 72 11:39:39 -35.367898 0.331291 BFGS: 73 11:39:39 -35.369581 0.454282 BFGS: 74 11:39:39 -35.371332 0.551671 BFGS: 75 11:39:39 -35.373171 0.627325 BFGS: 76 11:39:39 -35.375100 0.684336 BFGS: 77 11:39:39 -35.377107 0.725086 BFGS: 78 11:39:39 -35.379174 0.751419 BFGS: 79 11:39:39 -35.381280 0.764815 BFGS: 80 11:39:39 -35.383400 0.766514 BFGS: 81 11:39:39 -35.385509 0.757595 BFGS: 82 11:39:39 -35.387582 0.739031 BFGS: 83 11:39:39 -35.389592 0.711723 BFGS: 84 11:39:39 -35.391515 0.676496 BFGS: 85 11:39:39 -35.393326 0.634104 BFGS: 86 11:39:39 -35.319509 0.585224 BFGS: 87 11:39:39 -35.321543 0.420947 BFGS: 88 11:39:39 -35.395119 0.191753 BFGS: 89 11:39:39 -35.395582 0.190262 BFGS: 90 11:39:39 -35.323007 0.361080 BFGS: 91 11:39:39 -35.395886 0.167669 BFGS: 92 11:39:39 -35.396021 0.166084 BFGS: 93 11:39:39 -35.322511 0.380881 BFGS: 94 11:39:39 -35.396199 0.169665 BFGS: 95 11:39:39 -35.322923 0.365233 BFGS: 96 11:39:39 -35.323053 0.364513 BFGS: 97 11:39:39 -35.395013 0.178358 BFGS: 98 11:39:39 -35.395493 0.181899 BFGS: 99 11:39:39 -35.322685 0.371164 BFGS: 100 11:39:39 -35.395834 0.179181 BFGS: 101 11:39:39 -35.396040 0.177500 BFGS: 102 11:39:39 -35.321494 0.383483 BFGS: 103 11:39:39 -35.322811 0.357761 BFGS: 104 11:39:39 -35.395105 0.167796 BFGS: 105 11:39:39 -35.395581 0.186472 BFGS: 106 11:39:39 -35.322293 0.364761 BFGS: 107 11:39:39 -35.395949 0.182458 BFGS: 108 11:39:39 -35.396177 0.180772 BFGS: 109 11:39:39 -35.320916 0.387211 BFGS: 110 11:39:39 -35.322468 0.359566 BFGS: 111 11:39:39 -35.395209 0.174109 BFGS: 112 11:39:39 -35.395698 0.185232 BFGS: 113 11:39:39 -35.321734 0.369980 BFGS: 114 11:39:39 -35.396108 0.183837 BFGS: 115 11:39:39 -35.322787 0.354932 BFGS: 116 11:39:39 -35.396196 0.181356 BFGS: 117 11:39:39 -35.323004 0.353305 BFGS: 118 11:39:39 -35.323077 0.352466 BFGS: 119 11:39:39 -35.394387 0.182213 BFGS: 120 11:39:39 -35.395106 0.191765 BFGS: 121 11:39:40 -35.322081 0.363913 BFGS: 122 11:39:40 -35.395695 0.189187 BFGS: 123 11:39:40 -35.396051 0.185637 BFGS: 124 11:39:40 -35.320127 0.400084 BFGS: 125 11:39:40 -35.322407 0.358992 BFGS: 126 11:39:40 -35.394658 0.186352 BFGS: 127 11:39:40 -35.395380 0.191425 BFGS: 128 11:39:40 -35.321242 0.377409 BFGS: 129 11:39:40 -35.395990 0.187592 BFGS: 130 11:39:40 -35.322785 0.353405 BFGS: 131 11:39:40 -35.396119 0.184210 BFGS: 132 11:39:40 -35.323096 0.350238 BFGS: 133 11:39:40 -35.396147 0.183091 BFGS: 134 11:39:40 -35.396166 0.182748 BFGS: 135 11:39:40 -35.319436 0.417589 BFGS: 136 11:39:40 -35.322081 0.365479 BFGS: 137 11:39:40 -35.394579 0.191012 BFGS: 138 11:39:40 -35.395390 0.192813 BFGS: 139 11:39:40 -35.320673 0.388491 BFGS: 140 11:39:40 -35.396080 0.187009 BFGS: 141 11:39:40 -35.322513 0.358273 BFGS: 142 11:39:40 -35.323057 0.350437 BFGS: 143 11:39:40 -35.393653 0.195428 BFGS: 144 11:39:40 -35.394699 0.199433 BFGS: 145 11:39:40 -35.321505 0.372984 BFGS: 146 11:39:40 -35.395552 0.193354 BFGS: 147 11:39:40 -35.396055 0.187143 BFGS: 148 11:39:40 -35.318761 0.425472 BFGS: 149 11:39:40 -35.322059 0.365282 BFGS: 150 11:39:40 -35.394104 0.197398 BFGS: 151 11:39:40 -35.395127 0.196738 BFGS: 152 11:39:40 -35.320349 0.393676 BFGS: 153 11:39:40 -35.395971 0.188977 BFGS: 154 11:39:40 -35.322559 0.357187 BFGS: 155 11:39:40 -35.396146 0.184577 BFGS: 156 11:39:40 -35.322987 0.351829 BFGS: 157 11:39:40 -35.396185 0.183018 BFGS: 158 11:39:40 -35.323081 0.350891 BFGS: 159 11:39:40 -35.396194 0.182524 BFGS: 160 11:39:40 -35.323101 0.350745 BFGS: 161 11:39:40 -35.396196 0.182362 BFGS: 162 11:39:40 -35.323106 0.350742 BFGS: 163 11:39:40 -35.396196 0.182297 BFGS: 164 11:39:40 -35.323107 0.350762 BFGS: 165 11:39:40 -35.396196 0.182264 BFGS: 166 11:39:40 -35.396196 0.182248 BFGS: 167 11:39:40 -35.322753 0.387394 BFGS: 168 11:39:40 -35.323028 0.360301 BFGS: 169 11:39:40 -35.395970 0.212090 BFGS: 170 11:39:40 -35.396109 0.193414 BFGS: 171 11:39:40 -35.322862 0.378722 BFGS: 172 11:39:40 -35.396192 0.180976 BFGS: 173 11:39:40 -35.323049 0.358535 BFGS: 174 11:39:40 -35.323092 0.353243 BFGS: 175 11:39:40 -35.395893 0.220060 BFGS: 176 11:39:40 -35.396051 0.199086 BFGS: 177 11:39:40 -35.322927 0.373252 BFGS: 178 11:39:40 -35.396153 0.185221 BFGS: 179 11:39:40 -35.396203 0.178388 BFGS: 180 11:39:40 -35.322671 0.389390 BFGS: 181 11:39:40 -35.322995 0.363393 BFGS: 182 11:39:40 -35.395982 0.205871 BFGS: 183 11:39:40 -35.396104 0.190967 BFGS: 184 11:39:40 -35.322826 0.378182 BFGS: 185 11:39:40 -35.396193 0.179895 BFGS: 186 11:39:40 -35.323036 0.359562 BFGS: 187 11:39:40 -35.323090 0.354270 BFGS: 188 11:39:40 -35.395868 0.217778 BFGS: 189 11:39:40 -35.396024 0.198849 BFGS: 190 11:39:40 -35.322906 0.372799 BFGS: 191 11:39:40 -35.396137 0.185538 BFGS: 192 11:39:41 -35.396197 0.178570 BFGS: 193 11:39:41 -35.322597 0.390708 BFGS: 194 11:39:41 -35.322976 0.364101 BFGS: 195 11:39:41 -35.395947 0.205892 BFGS: 196 11:39:41 -35.396082 0.191259 BFGS: 197 11:39:41 -35.322776 0.379236 BFGS: 198 11:39:41 -35.396188 0.179843 BFGS: 199 11:39:41 -35.323025 0.360098 BFGS: 200 11:39:41 -35.323093 0.354468 BFGS: 201 11:39:41 -35.395815 0.218401 BFGS: 202 11:39:41 -35.395988 0.199781 BFGS: 203 11:39:41 -35.322875 0.373283 BFGS: 204 11:39:41 -35.396119 0.186143 BFGS: 205 11:39:41 -35.396192 0.178783 BFGS: 206 11:39:41 -35.322509 0.392959 BFGS: 207 11:39:41 -35.322956 0.364835 BFGS: 208 11:39:41 -35.395904 0.206751 BFGS: 209 11:39:41 -35.396058 0.191866 BFGS: 210 11:39:41 -35.322720 0.380743 BFGS: 211 11:39:41 -35.396182 0.179890 BFGS: 212 11:39:41 -35.323014 0.360614 BFGS: 213 11:39:41 -35.323097 0.354583 BFGS: 214 11:39:41 -35.395755 0.219659 BFGS: 215 11:39:41 -35.395949 0.200908 BFGS: 216 11:39:41 -35.322841 0.374113 BFGS: 217 11:39:41 -35.396101 0.186742 BFGS: 218 11:39:41 -35.396186 0.178937 BFGS: 219 11:39:41 -35.322414 0.395559 BFGS: 220 11:39:41 -35.322934 0.365616 BFGS: 221 11:39:41 -35.395858 0.207826 BFGS: 222 11:39:41 -35.396033 0.192525 BFGS: 223 11:39:41 -35.322659 0.382433 BFGS: 224 11:39:41 -35.396176 0.179941 BFGS: 225 11:39:41 -35.323002 0.361138 BFGS: 226 11:39:41 -35.323100 0.354690 BFGS: 227 11:39:41 -35.395691 0.221106 BFGS: 228 11:39:41 -35.395908 0.202055 BFGS: 229 11:39:41 -35.322803 0.375100 BFGS: 230 11:39:41 -35.396082 0.187301 BFGS: 231 11:39:41 -35.396181 0.179044 BFGS: 232 11:39:41 -35.322314 0.398315 BFGS: 233 11:39:41 -35.322910 0.366423 BFGS: 234 11:39:41 -35.395810 0.208970 BFGS: 235 11:39:41 -35.396008 0.193184 BFGS: 236 11:39:41 -35.322596 0.384211 BFGS: 237 11:39:41 -35.396171 0.179984 BFGS: 238 11:39:41 -35.322990 0.361670 BFGS: 239 11:39:41 -35.396203 0.178089 BFGS: 240 11:39:41 -35.323066 0.356542 BFGS: 241 11:39:41 -35.323091 0.354965 BFGS: 242 11:39:41 -35.395613 0.225103 BFGS: 243 11:39:41 -35.395866 0.203978 BFGS: 244 11:39:41 -35.322732 0.378456 BFGS: 245 11:39:41 -35.396069 0.187657 BFGS: 246 11:39:41 -35.396184 0.178509 BFGS: 247 11:39:41 -35.322171 0.403541 BFGS: 248 11:39:41 -35.322867 0.368283 BFGS: 249 11:39:41 -35.395762 0.210653 BFGS: 250 11:39:41 -35.395987 0.193816 BFGS: 251 11:39:41 -35.322504 0.387574 BFGS: 252 11:39:41 -35.396173 0.179635 BFGS: 253 11:39:41 -35.322961 0.362949 BFGS: 254 11:39:41 -35.323092 0.355474 BFGS: 255 11:39:41 -35.395557 0.224739 BFGS: 256 11:39:41 -35.395830 0.204419 BFGS: 257 11:39:41 -35.322703 0.378389 BFGS: 258 11:39:41 -35.396052 0.188102 BFGS: 259 11:39:41 -35.396178 0.178770 BFGS: 260 11:39:41 -35.322081 0.405352 BFGS: 261 11:39:41 -35.322846 0.368744 BFGS: 262 11:39:41 -35.395716 0.211513 BFGS: 263 11:39:41 -35.395962 0.194392 BFGS: 264 11:39:41 -35.322446 0.388801 BFGS: 265 11:39:41 -35.396166 0.179784 BFGS: 266 11:39:42 -35.322950 0.363236 BFGS: 267 11:39:42 -35.323096 0.355429 BFGS: 268 11:39:42 -35.395491 0.226038 BFGS: 269 11:39:42 -35.395789 0.205414 BFGS: 270 11:39:42 -35.322666 0.379153 BFGS: 271 11:39:42 -35.396032 0.188627 BFGS: 272 11:39:42 -35.396172 0.178941 BFGS: 273 11:39:42 -35.321977 0.407849 BFGS: 274 11:39:42 -35.322823 0.369376 BFGS: 275 11:39:42 -35.395665 0.212650 BFGS: 276 11:39:42 -35.395934 0.195053 BFGS: 277 11:39:42 -35.322380 0.390415 BFGS: 278 11:39:42 -35.396160 0.179901 BFGS: 279 11:39:42 -35.322938 0.363636 BFGS: 280 11:39:42 -35.323100 0.355433 BFGS: 281 11:39:42 -35.395420 0.227549 BFGS: 282 11:39:42 -35.395745 0.206480 BFGS: 283 11:39:42 -35.322624 0.380161 BFGS: 284 11:39:42 -35.396013 0.189130 BFGS: 285 11:39:42 -35.396167 0.179047 BFGS: 286 11:39:42 -35.321862 0.410673 BFGS: 287 11:39:42 -35.322796 0.370125 BFGS: 288 11:39:42 -35.395611 0.213870 BFGS: 289 11:39:42 -35.395906 0.195722 BFGS: 290 11:39:42 -35.322308 0.392237 BFGS: 291 11:39:42 -35.396154 0.179984 BFGS: 292 11:39:42 -35.322923 0.364110 BFGS: 293 11:39:42 -35.396204 0.177382 BFGS: 294 11:39:42 -35.323044 0.357880 BFGS: 295 11:39:42 -35.323083 0.355921 BFGS: 296 11:39:42 -35.395326 0.231833 BFGS: 297 11:39:42 -35.395696 0.208503 BFGS: 298 11:39:42 -35.322526 0.384140 BFGS: 299 11:39:42 -35.396000 0.189422 BFGS: 300 11:39:42 -35.396175 0.178364 BFGS: 301 11:39:42 -35.321675 0.416844 BFGS: 302 11:39:42 -35.322736 0.372348 BFGS: 303 11:39:42 -35.395555 0.215725 BFGS: 304 11:39:42 -35.395884 0.196349 BFGS: 305 11:39:42 -35.322188 0.396218 BFGS: 306 11:39:42 -35.396159 0.179547 BFGS: 307 11:39:42 -35.322882 0.365640 BFGS: 308 11:39:42 -35.323083 0.356334 BFGS: 309 11:39:42 -35.395266 0.231444 BFGS: 310 11:39:42 -35.395658 0.208790 BFGS: 311 11:39:42 -35.322497 0.383989 BFGS: 312 11:39:42 -35.395982 0.189797 BFGS: 313 11:39:42 -35.396168 0.178636 BFGS: 314 11:39:42 -35.321577 0.418522 BFGS: 315 11:39:42 -35.322715 0.372698 BFGS: 316 11:39:42 -35.395504 0.216577 BFGS: 317 11:39:42 -35.395856 0.196918 BFGS: 318 11:39:42 -35.322126 0.397361 BFGS: 319 11:39:42 -35.396152 0.179746 BFGS: 320 11:39:42 -35.322872 0.365830 BFGS: 321 11:39:42 -35.323088 0.356206 BFGS: 322 11:39:42 -35.395191 0.232775 BFGS: 323 11:39:42 -35.395612 0.209754 BFGS: 324 11:39:42 -35.322456 0.384747 BFGS: 325 11:39:42 -35.395961 0.190311 BFGS: 326 11:39:42 -35.396162 0.178830 BFGS: 327 11:39:42 -35.321457 0.421140 BFGS: 328 11:39:42 -35.322689 0.373296 BFGS: 329 11:39:42 -35.395445 0.217806 BFGS: 330 11:39:42 -35.395826 0.197623 BFGS: 331 11:39:42 -35.322050 0.399059 BFGS: 332 11:39:42 -35.396145 0.179909 BFGS: 333 11:39:42 -35.322857 0.366189 BFGS: 334 11:39:42 -35.323092 0.356153 BFGS: 335 11:39:42 -35.395108 0.234416 BFGS: 336 11:39:42 -35.395562 0.210851 BFGS: 337 11:39:42 -35.322406 0.385853 BFGS: 338 11:39:42 -35.395939 0.190821 BFGS: 339 11:39:42 -35.396156 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0.201403 BFGS: 9803 11:41:42 -35.318316 0.426889 BFGS: 9804 11:41:42 -35.396068 0.187598 BFGS: 9805 11:41:42 -35.321937 0.367594 BFGS: 9806 11:41:42 -35.322891 0.351169 BFGS: 9807 11:41:42 -35.392146 0.224424 BFGS: 9808 11:41:42 -35.393954 0.209727 BFGS: 9809 11:41:42 -35.319937 0.400091 BFGS: 9810 11:41:42 -35.395377 0.195678 BFGS: 9811 11:41:42 -35.396177 0.186350 BFGS: 9812 11:41:42 -35.315326 0.473483 BFGS: 9813 11:41:42 -35.321174 0.380537 BFGS: 9814 11:41:42 -35.393285 0.216071 BFGS: 9815 11:41:42 -35.394837 0.201403 BFGS: 9816 11:41:42 -35.318316 0.426889 BFGS: 9817 11:41:42 -35.396068 0.187597 BFGS: 9818 11:41:42 -35.321937 0.367595 BFGS: 9819 11:41:42 -35.322891 0.351170 BFGS: 9820 11:41:42 -35.392146 0.224424 BFGS: 9821 11:41:42 -35.393954 0.209726 BFGS: 9822 11:41:42 -35.319937 0.400091 BFGS: 9823 11:41:42 -35.395377 0.195678 BFGS: 9824 11:41:42 -35.396177 0.186350 BFGS: 9825 11:41:42 -35.315326 0.473483 BFGS: 9826 11:41:42 -35.321174 0.380538 BFGS: 9827 11:41:42 -35.393285 0.216070 BFGS: 9828 11:41:42 -35.394837 0.201402 BFGS: 9829 11:41:42 -35.318315 0.426890 BFGS: 9830 11:41:42 -35.396068 0.187597 BFGS: 9831 11:41:42 -35.321937 0.367595 BFGS: 9832 11:41:42 -35.322891 0.351170 BFGS: 9833 11:41:42 -35.392146 0.224425 BFGS: 9834 11:41:42 -35.393954 0.209726 BFGS: 9835 11:41:42 -35.319937 0.400092 BFGS: 9836 11:41:42 -35.395377 0.195677 BFGS: 9837 11:41:42 -35.396177 0.186349 BFGS: 9838 11:41:42 -35.315325 0.473484 BFGS: 9839 11:41:42 -35.321174 0.380538 BFGS: 9840 11:41:42 -35.393285 0.216070 BFGS: 9841 11:41:42 -35.394837 0.201402 BFGS: 9842 11:41:42 -35.318315 0.426890 BFGS: 9843 11:41:42 -35.396068 0.187596 BFGS: 9844 11:41:42 -35.321937 0.367596 BFGS: 9845 11:41:42 -35.322891 0.351170 BFGS: 9846 11:41:42 -35.392147 0.224425 BFGS: 9847 11:41:42 -35.393954 0.209726 BFGS: 9848 11:41:42 -35.319937 0.400093 BFGS: 9849 11:41:42 -35.395377 0.195677 BFGS: 9850 11:41:42 -35.396177 0.186349 BFGS: 9851 11:41:42 -35.315325 0.473484 BFGS: 9852 11:41:42 -35.321174 0.380539 BFGS: 9853 11:41:42 -35.393285 0.216070 BFGS: 9854 11:41:42 -35.394837 0.201401 BFGS: 9855 11:41:42 -35.318315 0.426891 BFGS: 9856 11:41:42 -35.396068 0.187596 BFGS: 9857 11:41:42 -35.321937 0.367596 BFGS: 9858 11:41:42 -35.322891 0.351171 BFGS: 9859 11:41:42 -35.392147 0.224425 BFGS: 9860 11:41:42 -35.393955 0.209725 BFGS: 9861 11:41:42 -35.319937 0.400093 BFGS: 9862 11:41:42 -35.395377 0.195676 BFGS: 9863 11:41:42 -35.396177 0.186348 BFGS: 9864 11:41:42 -35.315325 0.473484 BFGS: 9865 11:41:43 -35.321174 0.380539 BFGS: 9866 11:41:43 -35.393285 0.216069 BFGS: 9867 11:41:43 -35.394837 0.201401 BFGS: 9868 11:41:43 -35.318315 0.426892 BFGS: 9869 11:41:43 -35.396068 0.187596 BFGS: 9870 11:41:43 -35.321937 0.367597 BFGS: 9871 11:41:43 -35.322891 0.351171 BFGS: 9872 11:41:43 -35.392147 0.224426 BFGS: 9873 11:41:43 -35.393955 0.209725 BFGS: 9874 11:41:43 -35.319937 0.400094 BFGS: 9875 11:41:43 -35.395377 0.195676 BFGS: 9876 11:41:43 -35.396177 0.186348 BFGS: 9877 11:41:43 -35.315325 0.473485 BFGS: 9878 11:41:43 -35.321174 0.380540 BFGS: 9879 11:41:43 -35.393285 0.216069 BFGS: 9880 11:41:43 -35.394838 0.201400 BFGS: 9881 11:41:43 -35.318315 0.426892 BFGS: 9882 11:41:43 -35.396068 0.187595 BFGS: 9883 11:41:43 -35.321937 0.367597 BFGS: 9884 11:41:43 -35.322891 0.351171 BFGS: 9885 11:41:43 -35.392147 0.224426 BFGS: 9886 11:41:43 -35.393955 0.209725 BFGS: 9887 11:41:43 -35.319937 0.400095 BFGS: 9888 11:41:43 -35.395377 0.195675 BFGS: 9889 11:41:43 -35.396177 0.186348 BFGS: 9890 11:41:43 -35.315325 0.473485 BFGS: 9891 11:41:43 -35.321174 0.380540 BFGS: 9892 11:41:43 -35.393285 0.216069 BFGS: 9893 11:41:43 -35.394838 0.201400 BFGS: 9894 11:41:43 -35.318315 0.426893 BFGS: 9895 11:41:43 -35.396068 0.187595 BFGS: 9896 11:41:43 -35.321937 0.367598 BFGS: 9897 11:41:43 -35.322891 0.351172 BFGS: 9898 11:41:43 -35.392147 0.224426 BFGS: 9899 11:41:43 -35.393955 0.209724 BFGS: 9900 11:41:43 -35.319937 0.400095 BFGS: 9901 11:41:43 -35.395377 0.195674 BFGS: 9902 11:41:43 -35.396177 0.186347 BFGS: 9903 11:41:43 -35.315325 0.473485 BFGS: 9904 11:41:43 -35.321174 0.380540 BFGS: 9905 11:41:43 -35.393285 0.216068 BFGS: 9906 11:41:43 -35.394838 0.201399 BFGS: 9907 11:41:43 -35.318315 0.426893 BFGS: 9908 11:41:43 -35.396068 0.187595 BFGS: 9909 11:41:43 -35.321937 0.367598 BFGS: 9910 11:41:43 -35.322891 0.351172 BFGS: 9911 11:41:43 -35.392147 0.224427 BFGS: 9912 11:41:43 -35.393955 0.209724 BFGS: 9913 11:41:43 -35.319937 0.400096 BFGS: 9914 11:41:43 -35.395377 0.195674 BFGS: 9915 11:41:43 -35.396178 0.186347 BFGS: 9916 11:41:43 -35.315325 0.473485 BFGS: 9917 11:41:43 -35.321173 0.380541 BFGS: 9918 11:41:43 -35.393285 0.216068 BFGS: 9919 11:41:43 -35.394838 0.201399 BFGS: 9920 11:41:43 -35.318315 0.426894 BFGS: 9921 11:41:43 -35.396068 0.187594 BFGS: 9922 11:41:43 -35.321937 0.367598 BFGS: 9923 11:41:43 -35.322891 0.351173 BFGS: 9924 11:41:43 -35.392147 0.224427 BFGS: 9925 11:41:43 -35.393955 0.209724 BFGS: 9926 11:41:43 -35.319937 0.400097 BFGS: 9927 11:41:43 -35.395377 0.195673 BFGS: 9928 11:41:43 -35.396178 0.186346 BFGS: 9929 11:41:43 -35.315324 0.473486 BFGS: 9930 11:41:43 -35.321173 0.380541 BFGS: 9931 11:41:43 -35.393285 0.216068 BFGS: 9932 11:41:43 -35.394838 0.201398 BFGS: 9933 11:41:43 -35.318315 0.426894 BFGS: 9934 11:41:43 -35.396068 0.187594 BFGS: 9935 11:41:43 -35.321937 0.367599 BFGS: 9936 11:41:43 -35.322891 0.351173 BFGS: 9937 11:41:43 -35.392147 0.224428 BFGS: 9938 11:41:43 -35.393955 0.209723 BFGS: 9939 11:41:43 -35.319937 0.400097 BFGS: 9940 11:41:43 -35.395377 0.195673 BFGS: 9941 11:41:43 -35.396178 0.186346 BFGS: 9942 11:41:43 -35.315324 0.473486 BFGS: 9943 11:41:43 -35.321173 0.380542 BFGS: 9944 11:41:43 -35.393285 0.216067 BFGS: 9945 11:41:43 -35.394838 0.201398 BFGS: 9946 11:41:43 -35.318315 0.426895 BFGS: 9947 11:41:44 -35.396068 0.187594 BFGS: 9948 11:41:44 -35.321937 0.367599 BFGS: 9949 11:41:44 -35.322891 0.351173 BFGS: 9950 11:41:44 -35.392147 0.224428 BFGS: 9951 11:41:44 -35.393955 0.209723 BFGS: 9952 11:41:44 -35.319937 0.400098 BFGS: 9953 11:41:44 -35.395377 0.195672 BFGS: 9954 11:41:44 -35.396178 0.186346 BFGS: 9955 11:41:44 -35.315324 0.473486 BFGS: 9956 11:41:44 -35.321173 0.380542 BFGS: 9957 11:41:44 -35.393285 0.216067 BFGS: 9958 11:41:44 -35.394838 0.201397 BFGS: 9959 11:41:44 -35.318315 0.426895 BFGS: 9960 11:41:44 -35.396068 0.187593 BFGS: 9961 11:41:44 -35.321937 0.367600 BFGS: 9962 11:41:44 -35.322891 0.351174 BFGS: 9963 11:41:44 -35.392147 0.224428 BFGS: 9964 11:41:44 -35.393955 0.209723 BFGS: 9965 11:41:44 -35.319937 0.400099 BFGS: 9966 11:41:44 -35.395377 0.195671 BFGS: 9967 11:41:44 -35.396178 0.186345 BFGS: 9968 11:41:44 -35.315324 0.473487 BFGS: 9969 11:41:44 -35.321173 0.380543 BFGS: 9970 11:41:44 -35.393285 0.216067 BFGS: 9971 11:41:44 -35.394838 0.201397 BFGS: 9972 11:41:44 -35.318315 0.426896 BFGS: 9973 11:41:44 -35.396068 0.187593 BFGS: 9974 11:41:44 -35.321937 0.367600 BFGS: 9975 11:41:44 -35.322891 0.351174 BFGS: 9976 11:41:44 -35.392147 0.224429 BFGS: 9977 11:41:44 -35.393955 0.209722 BFGS: 9978 11:41:44 -35.319937 0.400100 BFGS: 9979 11:41:44 -35.395377 0.195671 BFGS: 9980 11:41:44 -35.396178 0.186345 BFGS: 9981 11:41:44 -35.315324 0.473487 BFGS: 9982 11:41:44 -35.321173 0.380543 BFGS: 9983 11:41:44 -35.393285 0.216066 BFGS: 9984 11:41:44 -35.394838 0.201396 BFGS: 9985 11:41:44 -35.318315 0.426897 BFGS: 9986 11:41:44 -35.396068 0.187593 BFGS: 9987 11:41:44 -35.321937 0.367601 BFGS: 9988 11:41:44 -35.322891 0.351174 BFGS: 9989 11:41:44 -35.392147 0.224429 BFGS: 9990 11:41:44 -35.393955 0.209722 BFGS: 9991 11:41:44 -35.319937 0.400100 BFGS: 9992 11:41:44 -35.395377 0.195670 BFGS: 9993 11:41:44 -35.396178 0.186345 BFGS: 9994 11:41:44 -35.315324 0.473487 BFGS: 9995 11:41:44 -35.321173 0.380543 BFGS: 9996 11:41:44 -35.393285 0.216066 BFGS: 9997 11:41:44 -35.394838 0.201396 BFGS: 9998 11:41:44 -35.318314 0.426897 BFGS: 9999 11:41:44 -35.396068 0.187592 BFGS: 10000 11:41:44 -35.321936 0.367601 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.28164041459818745 eV/Angstrom Maximum stress component: 0.004335243132873262 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.40006572e-01 2.66145414e-31 1.99031882e-32] [1.00000000e+00 3.40006572e-01 1.72456515e-32] [6.59993428e-01 6.59993428e-01 0.00000000e+00] [6.76383526e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 6.76383526e-01 5.00000000e-01] [3.23616474e-01 3.23616474e-01 5.00000000e-01] [2.51214408e-33 1.78745206e-33 1.08960713e-01] [2.93321105e-34 5.30713108e-34 8.91039287e-01] [3.33333333e-01 6.66666667e-01 3.90877308e-01] [3.33333333e-01 6.66666667e-01 6.09122692e-01] [6.66666667e-01 3.33333333e-01 6.09122692e-01] [6.66666667e-01 3.33333333e-01 3.90877308e-01]] cellpar = Cell([[7.379890653015296, 1.3037581857939187e-16, 8.020366272772529e-36], [-3.689945326507648, 6.391172782662574, -1.0937357659692993e-35], [1.4548443561604667e-35, 8.859751960679414e-36, 5.857933639432804]]) forces = [[-4.41370214e-05 -7.79740592e-22 -4.79675234e-41] [ 2.20685107e-05 -3.82237818e-05 6.54132170e-41] [ 2.20685107e-05 3.82237818e-05 -1.74456936e-41] [ 1.67102359e-01 2.95209073e-18 1.81604604e-37] [-8.35511794e-02 1.44714888e-01 -2.47653841e-37] [-8.35511794e-02 -1.44714888e-01 6.60492363e-38] [ 9.70284536e-31 -1.68058212e-30 -2.41612056e-04] [-9.70284536e-31 1.68058212e-30 2.41612056e-04] [-3.88113885e-30 6.72232804e-30 -2.81640415e-01] [-3.88113745e-30 6.72232889e-30 2.81640415e-01] [ 6.79199246e-30 1.68058254e-30 2.81640415e-01] [ 8.73256013e-30 -1.68058254e-30 -2.81640415e-01]] stress = [-4.33524313e-03 -4.33524313e-03 -2.61126799e-03 3.29228082e-34 5.70250589e-34 2.83584859e-19] energy per atom = -2.88916855815105 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0