#AlAs in hypothetical wurzite (hexagonal) structure

#BeOs in hypothetical wyrzite structure

ndtset 3

# Set 2 : Additional iteration to print density just at converged acell

 # prtden1   1        # Third dataset needs density
  tolvrs1   1.0d-18

# Set 3 : Converge unoccupied wave functions

  getden2   -1       # Use density from previout set
   # tolwfr2   5.0d-19  # Only wave function convergence can be used with
                      # non-self-consistent calculation
  tolwfr2   1.0d-18  # This is simply for a reason of portability of automatic tests 
 nstep2    10        # This is simply for a reason of portability of automatic tests

# Set 4 : response-function calculations for all needed perturbations

 kptopt3   2        # Time-reversal only for RF calculation
   nqpt3   1
    qpt3   0  0  0  # By symmetry, only need one direction
  rfdir3   1  1  1
 rfstrs3   3        # Need both unaxial and shear strains
 tolvrs   1.0d-12  # Need reasonable convergence of 1st-order quantities


# Define the unit cell
acell   5.517 5.517 11.060 angstrom  # dimensions of conventional cell
spgroup 122
brvltt  -1

# Define the atom type
ntypat 3
znucl  13 5 7

# Define the atoms
natom 8
natrd 3
typat 1 2 3
xred
      0.0     0.0    0.0    # Cu atoms
      0.0     0.0    0.5    # In atoms
      0.2     0.25   0.125  # S atoms

# Define the planewave basis set
ecut  4.0

# Define the k-point grid
#kptopt  1
ngkpt   4 4 3
nshiftk 4
shiftk  0.5 0.5 0.5
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
nband   40
#getwfk  -1








#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization


#Definition of the SCF procedure
nstep 150               # Maximal number of SCF cycles
diemac 9.0             # Although this is not mandatory, it is worth to