# Options for output: # --------------------- enunit 1 prtvol 0 prtden 0 prtwf 0 prtnabla 1 # Parameters governing the convergence: # --------------------------------------- ecut 9 pawecutdg 40. pawmixdg 1 nstep 50 toldfe 1.d-5 # Options for the choice of calculation: # ---------------------------------------- ixc 11 iscf 17 occopt 3 tsmear 0.000981708 ionmov 0 optcell 0 # # - Definition of special k-points #---------------------------------- kptopt 1 ngkpt 2 2 2 # # - Definition of the unit cell #-------------------------------- acell 3*26.2786 rprim 1 0 0 0 1 0 0 0 1 natom 128 ntypat 3 typat 99*1 18*2 11*3 znucl 31. 49. 50. amu 69.723 114.818 118.710 xangst 12.899360 1.032178 12.849977 0.764714 1.826469 2.506403 4.151490 13.722996 13.725738 5.193323 2.950485 1.910840 6.796258 13.836925 12.452204 10.233794 1.316324 2.726861 12.473909 2.039946 1.405265 0.411915 3.484902 13.512315 2.780220 5.648671 1.063182 2.682751 2.673708 0.895565 7.488014 3.255504 0.359011 7.973792 3.065110 2.827873 12.009466 4.457621 13.310344 13.623367 4.637895 1.709356 0.569672 10.524421 0.464971 3.547148 8.284816 1.108356 6.195982 8.904192 2.614233 7.922718 7.090943 0.125018 12.496174 9.528876 2.151891 11.659375 11.100121 4.270846 9.198009 11.070190 13.360916 1.393887 13.538571 0.712425 8.281595 11.075822 2.284934 9.641816 8.708395 1.207337 7.295611 11.374536 11.687068 12.755426 12.477950 0.188235 13.262794 12.925364 3.006634 1.812796 0.162024 4.804766 3.653289 0.600929 2.479536 4.295571 2.228035 4.604501 6.312582 0.573922 1.451174 12.372093 1.312826 4.698750 12.940574 4.130935 4.407001 0.764386 5.438294 6.009088 5.642208 4.565115 4.136588 7.048938 3.058244 5.639398 10.561623 5.311230 5.279698 13.756190 6.721034 3.799896 0.663764 9.581226 3.944478 2.467871 7.180529 3.678670 7.816158 7.883880 5.804351 11.170465 7.111945 2.903618 0.472516 11.951253 5.407297 2.187506 11.876609 3.098372 3.558216 9.744637 3.271950 9.465692 9.231880 3.874087 7.594345 11.226880 4.749503 13.241942 0.337089 6.780849 0.972169 12.449984 8.274366 1.279625 1.472151 8.501520 6.202046 1.216651 7.473156 7.233004 12.862717 6.776795 8.473451 3.106291 8.308496 9.284058 0.684204 7.547615 0.924334 2.564411 5.815424 0.397859 4.007740 8.635911 3.703371 1.773852 7.053061 5.974296 4.302962 8.109847 9.840507 5.153107 8.655598 9.817702 2.764440 5.165330 11.916279 5.067246 10.650623 12.204849 5.765121 7.586063 2.785864 7.564454 6.503652 6.522702 9.077099 8.845569 5.588987 7.159371 7.273112 8.171210 5.330258 6.517741 11.925123 7.638963 9.943212 13.440190 10.231002 9.299057 3.251078 13.708035 8.874249 4.664958 12.423464 11.327442 5.234204 11.935549 8.745255 12.177444 11.397305 7.166212 13.780679 13.746264 10.401404 12.461068 11.258336 11.469447 5.175587 1.260263 10.178469 5.014151 2.609838 13.022391 10.091956 2.197228 13.171933 11.594858 13.821612 8.809884 11.548481 2.048910 10.685030 0.202190 2.652375 10.857848 2.944473 4.766178 12.314391 6.559798 3.392466 10.811495 9.372449 4.956391 13.537263 9.225539 3.779662 11.059441 0.288281 6.058802 12.558129 0.702583 6.229393 10.031857 3.281113 7.587806 12.526237 5.739090 8.856107 13.862255 7.370693 6.233340 9.501020 7.430797 8.637645 11.578770 9.495685 6.817122 11.302474 10.279087 9.272455 11.251883 2.536918 9.585874 9.346934 6.340510 11.509425 0.232935 4.787165 9.506306 11.110279 8.656978 0.430273 0.399940 10.889271 11.317775 9.393250 11.591569 10.035899 13.442158 5.302717 7.144924 4.524344 10.651450 13.239073 11.966064 11.674816 7.345779 13.582261 7.066849 0.484056 4.350149 7.972559 6.415907 3.239850 9.557083 10.223330 6.754711 11.633750 2.811217 7.698572 0.201595 7.858945 7.642743 5.275884 11.987143 2.856758 8.439665 0.773753 10.313521 3.297899 6.925972 9.521687 0.769612 8.942521 11.715554 9.837740 13.182737 4.989059 3.230814 3.712991 9.710217 2.506320 10.413647 6.718954 3.682534 4.940411 6.494735 4.328344 13.121995 5.730091 5.386041 10.009651 5.675909 12.115867 8.489016 5.462968 2.462466 4.171182 3.515110 10.592960 12.661952 1.723608 10.580283 4.401690 2.302105 5.628921 5.766130 0.803696 0.690709 7.618017 1.115320 3.447680 10.898965 0.312552 9.487827 7.823567 8.307118 8.205600 11.500222 9.068319 2.422058 1.036718 11.564631 5.607104 5.961874 11.612286 1.929875 11.798523 11.420454 # # - Symmetries of the lattice # nsym 1