#getwfk -1
#ndtset 4
#
#=================================================
# Definition of the unit cell of GeSb2Te4 Spinel Structure
#The length of the primitive vectors 
#                    1 Bohr=0.5291772108 Angstroms 
# acell 5.960000 5.960000 5.960000 Angstroms
acell 11.243870 11.243870 11.243870
rprim 
    0.000000  1.000000  1.000000
    1.000000  -0.000000  1.000000
    1.000000  1.000000  0.000000

#Definition of the atom types
#      14 kind of atoms
#       ['Ge', 'Sb', 'Te']
ntypat 3
znucl  32 51 52

#Definition of tha atoms
natom  14
typat  1 1 2 2 2 2 3 3 3 3 3 3 3 3 
xred
      0.125    0.125    0.125
     -0.125    0.875    0.875
        0.5      0.5      0.5
        0.5      1.5     -1.0
        1.5     -1.0      0.5
       -1.0      0.5      1.5
      0.262    0.262    0.262
      0.262    1.262   -0.286
      1.262   -0.286    0.262
     -0.286    0.262    1.262
     -0.262    0.738    1.286
     -0.262   -0.262   -0.262
      0.738    1.286   -0.262
      1.286   -0.262    0.738


##### End of Structure definition #####



#=================================================
# Calculation
ixc 11
ecut 50 Ha
#ecut1 20 
#ecut2 30 
#ecut3 40 
#ecut4 50 
nband 50
occopt 1
diemix 1
diemac 12
iscf 5
nstep 100
toldff 5.0d-6
#=================================================



#=================================================
# Relaxation
#ionmov 3
#optcell 2
#dilatmx 1.3
#ecutsm 0.5 Ha
#tolmxf 5.0d-5
#ntime 200
#=================================================



#=================================================
# KptGrid
kptopt 1
ngkpt 4 4 4
nshiftk 4
shiftk   0.5 0.5 0.5  # These shifts will be the same for all grids
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
#=================================================