ntypat 2 znucl 1 6 natom 16 typat 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 acell 63.850345908332 8.147033939855 37.000193135000 rprim 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 xred 0.025960831982 0.721719067207 0.000000000000 0.263489705147 0.221718944135 0.000000000000 0.025960820788 0.278596510317 0.000000000000 0.263489689932 0.778597291784 0.000000000000 0.054323386994 0.159853648062 0.000000000000 0.126393890721 0.166476926369 0.000000000000 0.199526325752 0.167712890211 0.000000000000 0.089924239792 0.667712761193 0.000000000000 0.163056645166 0.666476971729 0.000000000000 0.089924236998 0.332603020585 0.000000000000 0.163056645928 0.333838912002 0.000000000000 0.054323389961 0.840462088907 0.000000000000 0.126393891072 0.833838912750 0.000000000000 0.199526321761 0.832603059591 0.000000000000 0.235127183019 0.659853797352 0.000000000000 0.235127185961 0.340462245886 0.000000000000 chksymbreak 0 nband 60 ecutsm 0.5 iscf 4 nline 15 iprcel 45 diemac 20 diemix 0.3 ecut 65 kptopt 1 ngkpt 1 24 1 shiftk 0 0 0 nstep 100 occopt 3 tsmear 0.01 getwfk 0 rfphon 0 toldfe 1.e-10 ##parameters governing the parallelization #paral_kgb 1 #npimage 1 #npkpt 13 #npspinor 1 #npfft 3 #npband 5 #bandpp 1