optcell 2 prtcif 1 prtgeo 1 #tsmear 0.02 ndtset 4 strtarget1 -3.39892892272001E-05 -3.39892892272001E-05 -3.39892892272001E-05 0 0 0 #1 strtarget2 -6.79785784544003E-05 -6.79785784544003E-05 -6.79785784544003E-05 0 0 0 #2 strtarget3 -0.0001019679 -0.0001019679 -0.0001019679 0 0 0 #3 strtarget4 -0.0001359572 -0.0001359572 -0.0001359572 0 0 0 #4 #relaxation ionmov 2 ntime 100 tolmxf 5.0d-6 dilatmx 1.05 #Cell and atoms definition acell 3*5.73892378 angstrom rprim 0.0 0 1 1 0.0 0 0 1 0 ntypat 3 natom 5 typat 1 2 3 3 3 xred 0.0 0.0 0.00 0.5 0.5 0.50 0.5 0.5 0.00 0.0 0.5 0.50 0.5 0.0 0.50 znucl 55 82 17 nband 40 #Basis definitions ecut 38 ecutsm 0.5 pawecutdg 100 #SCF cycle parameters tolvrs 1.0d-15 nstep 200 iscf 5 #K-points and sym #nsym 0 occopt 1 ngkpt 6 6 6 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 #I/O parameters prtwf 1 prtden 0 prteig 0 getwfk -1 timopt 2