optcell 2 dilatmx 1.1 #spgroup 127 angdeg 90 90 90 #tsmear 0.02 ndtset 10 #relaxation ionmov 2 ntime 100 #natfixx 1 #iatfixx 1 #Cell and atoms definition acell 5.73892378 5.73892378 5.73892378 Angstr 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 0.5 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.50 znucl 55 82 17 nband 25 #Basis definitions ecut 45 ecutsm 0.5 pawecutdg 100 #SCF cycle parameters tolmxf 1.0d-5 nstep 200 tolvrs 1.0d-15 #K-points and sym occopt 1 ngkpt 4 4 4 nshiftk 1 shiftk 0.5 0.5 0.5 nsym 0 #I/O parameters prtwf 1 prtden 1 prteig 1 getwfk -1 prtcif 1 prtgeo 1 strtarget1 -3.39892892272001E-05 -3.39892892272001E-05 -3.39892892272001E-05 0 0 0 strtarget2 -6.79785784544003E-05 -6.79785784544003E-05 -6.79785784544003E-05 0 0 0 strtarget3 -0.0001019679 -0.0001019679 -0.0001019679 0 0 0 strtarget4 -0.0001359572 -0.0001359572 -0.0001359572 0 0 0 strtarget5 -0.0001699464 -0.0001699464 -0.0001699464 0 0 0 strtarget6 -0.0002039357 -0.0002039357 -0.0002039357 0 0 0 strtarget7 -0.000237925 -0.000237925 -0.000237925 0 0 0 strtarget8 -0.0002719143 -0.0002719143 -0.0002719143 0 0 0 strtarget9 -0.0003059036 -0.0003059036 -0.0003059036 0 0 0 strtarget10 -0.0003398929 -0.0003398929 -0.0003398929 0 0 0 strfact 100