#AlAs in hypothetical wurzite (hexagonal) structure
#Structural optimization run

   ndtset   2       

# Set 1 : Internal coordinate optimization

  ionmov1   3       
   ntime1   150       
  tolmxf1   5.0e-4   

# Set 2 : Lattice parameter relaxation (including re-optimization of
#         internal coordinates)

 dilatmx2   1.05    
 getxred2   -1      
  getwfk2   -1      
  ionmov2   3       
   ntime2   200      
 optcell2   2       
  tolmxf2   5.0e-4
 strfact2   100          

#Common input data

#Starting approximation for the unit cell
  acell   3.24992 3.24992 10.40716  angstrom            
  angdeg  90 90 120   

#Definition of the atom types and atoms
 ntypat   2 
  znucl   30 8
  natom   2
  typat   1 2

#Starting approximation for atomic positions in REDUCED coordinates
#based on ideal tetrahedral bond angles
   xred   2/3  1/3  0.0
          1/3  2/3  1/16

#Gives the number of bands, explicitely (do not take the default)
  nband   15              

#Definition of the plane wave basis set
   ecut   45.0            
 ecutsm   0.5            

#Definition of the k-point grid
 kptopt   1              
 kptrlatt   7  0  0
            0  7  0
            0  0  1
         
nshiftk   2              
 shiftk   0.5 0.0 0.0
          0.0 0.5 0.0    

#Definition of the self-consistency procedure
 iprcel   45
   iscf   7              
  nstep   600             
 tolvrs   1.0d-3