# AlAs Solid: computation of the total energy
#

ndtset 2

#Data set 1: usual SCF calculation 
kptopt 1
ngkpt1 4 4 4 
nshiftk1 4    
shiftk1 0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
prtden1 1 
toldfe1 1.0d-6 

#Data set 2: the band structure
iscf2 -2
getden2 -1
kptopt2 -3
nband2 16 
ndivk2 10 12 17 
kptbounds2 0.5 0.0 0.0 # L point 
           0.0 0.0 0.0 # Gamma point 
           0.0 0.5 0.5 # X point
           1.0 1.0 1.0 # Gamma point in another cell
tolwfr2 1.0d-12
enunit2 1 

#Definition of the unit cell
acell 3*10.61        
angdeg  60.0 60.0 60.0

#Definition of the atom types
ntype 2         
zatnum 13 33 

#Definition of the atoms
natom 2           
type 1 2  
xred              
     0.0 0.0 0.0 
     0.25 0.25 0.25 


#Definition of the planewave basis set
ecut  50.0         # Maximal kinetic energy cut-off, in Hartree


#Definition of the SCF procedure
nstep 50          # Maximal number of SCF cycles
diemac 9.0       # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.