#PbTiO3-tetragonal
# prtvol -1
ndtset 4 
jdtset 1 2 3 4

# Set 1 : initial self-consistency
 toldfe 1.0d-3
 tolmxf 5.0d-3
 optcell 2
 ionmov 3
 kptopt   1
 diemix 0.3
 nshiftk 1
 shiftk 0.5 0.5 0.5
 ngkpt 4 4 4 
 ecutsm   0.5
 ntypat   3
 nstep    500
 ntime    3
 znucl 82 22 8   
 natom 5
 typat 1 2 3 3 3
 ecut1 5.0
 ecut2 10.0
 ecut3 11.0
 ecut4 12
 getxred -1
 getcell -1
 getwfk -1
 diemac 2.0
 dilatmx 1.5 
     angdeg 90 90 90
     acell    4 4 4 angstrom
     xred   0 0 0
            0.5 0.5 0.51
            0.5 0.5 0.0
            0.5 0   0.5
            0   0.5 0.5