# Crystalline AlAs : computation of the set of q point needed 
# for the Fourier interpolation

  ngkpt  4 4 4
# kptrlatt -2  2  2
#           2 -2  2
#           2  2 -2
  
  nshiftk 1
  shiftk 0 0 0
  
# Note the dummy values of nstep and nline
    nstep   1         # Maximal number of SCF cycles
    nline   1         # Maximal number of SCF cycles

#######################################################################
#Common input variables

#Definition of the unit cell
    acell   3*10.61         # This is equivalent to   10.61 10.61 10.61
    rprim   0.0  0.5  0.5   # In tutorials 1 and 2, these primitive vectors 
            0.5  0.0  0.5   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1 
            0.5  0.5  0.0   # that is, the default.

#Definition of the atom types
   ntypat   2         # There are two types of atom
    znucl   13 33     # The keyword "znucl" refers to the atomic number of the 
                      # possible type(s) of atom. The pseudopotential(s) 
                      # mentioned in the "files" file must correspond
                      # to the type(s) of atom. Here, type 1 is the Aluminum,
                      # type 2 is the Arsenic.

#Definition of the atoms
    natom   2         # There are two atoms
    typat   1 2       # The first is of type 1 (Al), the second is of type 2 (As).
                       
     xred   0.0  0.0  0.0
            0.25 0.25 0.25  

#Gives the number of band, explicitely (do not take the default)
    nband   4         

#Exchange-correlation functional

      ixc   1             # LDA Teter Pade parametrization

#Definition of the planewave basis set

     ecut   3.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure (dummy)
   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.
                       # The dielectric constant of AlAs is smaller that the one of Si (=12).
  tolvrs    1.0d-18    # SCF stopping criterion (dummy)


 pp_dirpath "$ABI_PSPDIR"
 pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   trf2_2.out, tolnlines=  0, tolabs=  0.000e+00, tolrel=  0.000e+00, fld_options=-medium
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = X. Gonze
#%% keywords = 
#%% description = 
#%%   Crystalline AlAs : computation of the set of q point needed 
#%%   for the Fourier interpolation
#%%<END TEST_INFO>