#Crystalline ZrO2 - fluorite : computation of the response to atomic displacements, at q=X

  ndtset    2

#Ground state calculation
  kptopt1   1             # Automatic generation of k points, taking
                          # into account the symmetry
  tolvrs1   1.0d-15       # SCF stopping criterion

#Response Function calculation : electric field perturbation and phonons
  rfphon2   1             # Activate the calculation of the atomic dispacement perturbations
 rfatpol2   1 3           # All the atoms will be displaced
   rfdir2   1 1 1         # All directions are selected. However, symmetries will be used to decrease
                          # the number of perturbations

    nqpt2   1
     qpt2   0.5 0.0 0.5   # This is a calculation at X point

  getwfk2   1             # Uses as input wfs the output wfs of the dataset 1

  kptopt2   3             # Automatic generation of k points,
                          # no use of symmetries to decrease
                          # the size of the k point set.
  tolvrs2   1.0d-10

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

#Definition of the unit cell
acell   3*9.47118842767
rprim   0.0  0.5  0.5
        0.5  0.0  0.5
        0.5  0.5  0.0

#Definition of the atom types
ntypat  2
znucl   40 8 8

#Definition of the atoms
natom   3
typat   1 2 2
xred    0.00  0.00  0.00
        0.25  0.25  0.25
        0.75  0.75  0.75

#Gives the number of band, explicitly (do not take the default)
nband   12

#Exchange-correlation functional
ixc     3

#Definition of the planewave basis set
ecut   8  # Use 30 to recover the results from Detraux et al 1997.

#Definition of the k-point grid
         kptrlatt    2 -2  2  -2  2  2  -2 -2  2
#        kptrlatt    4 -4  4  -4  4  4  -4 -4  4   # Use this line to recover the results from Detraux
         nshiftk   1
         shiftk 1/2 1/2 1/2

#Definition of the SCF procedure
nstep  16 # Use a bigger value of nstep to be converged
diemac  4.0

timopt  2

 pp_dirpath "$ABI_PSPDIR"
 pseudos "40zr.971106_mod, 8o.phoney_mod"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t36.out, tolnlines = 6, tolabs = 2.0e-2, tolrel = 4.0e-4, fld_options =  -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = I. Lukacevic
#%% keywords = NC, DFPT
#%% description = 
#%%   ZrO2 FCC (fluorite structure).
#%%   Compute the phonon frequencies at the X point.
#%%   This worked correctly before 5.2.4, but then, an erroneous bug fix (correcting v5#21) was introduced.
#%%   Final (correct) fixing in v6.0.4.
#%%   (Contributed by I. Lukacevic, trying to reproduce results by Detraux et al 1997)
#%%<END TEST_INFO>