# Crystalline PbFCl : computation of the total energy, then one perturbation with q 1/2 1/2 1/2
# then one perturbation with q 0.1 0.1 0.2 (the mirror symmetry is kept)
# Commpare with the case without symmetry

   ndtset 7    jdtset 1  2 3 4  12 13 14

  tolvrs1   1.0d-12      # SCF stopping criterion (modify default)
  prtden1   1

  getwfk2   1            # Take existing wavefunction from dataset 1
  getden2   1            # Take existing density from dataset 1
    iscf2   -2           # non-SCF computation at k+q
  tolwfr2   1.0d-17      # non-SCF stopping criterion (modify default)
    nqpt2   1            # One qpt for each dataset (only 0 or 1 allowed)
    qpt2      5.00000000E-01  5.00000000E-01  5.00000000E-01

     nqpt3  1
      qpt3      5.00000000E-01  5.00000000E-01  5.00000000E-01
   getwfk3  1          # Use k wave functions from dataset 1
   getwfq3  2          # Use k+q wave function from dataset 2
   rfphon3  1          # Do phonon response
  rfatpol3  3 3        # Treat displacements of atom three
    rfdir3  0 0 1      # Do third direction (symmetry will be used)
   tolvrs3  1.0d-8     # This default is active for sets 3-10

     nqpt4  1
      qpt4      5.00000000E-01  5.00000000E-01  5.00000000E-01
   getwfk4  1          # Use k wave functions from dataset 1
   getwfq4  2          # Use k+q wave function from dataset 2
   rfphon4  1          # Do phonon response
  rfatpol4  3 3        # Treat displacements of atom three
    rfdir4  0 0 1      # Do third direction (symmetry will be used)
   tolvrs4  1.0d-8     # This default is active for sets 3-10
     nsym4  1          # Suppress the symmetries


  getwfk12   1            # Take existing wavefunction from dataset 1
  getden12   1            # Take existing density from dataset 1
    iscf12   -2           # non-SCF computation at k+q
  tolwfr12   1.0d-17      # non-SCF stopping criterion (modify default)
    nqpt12   1            # One qpt for each dataset (only 0 or 1 allowed)
    qpt12      1.00000000E-01  1.00000000E-01  2.00000000E-01

     nqpt13  1
      qpt13      1.00000000E-01  1.00000000E-01  2.00000000E-01
   getwfk13  1          # Use k wave functions from dataset 1
   getwfq13  12         # Use k+q wave function from dataset 2
   rfphon13  1          # Do phonon response
  rfatpol13  3 3        # Treat displacements of atom three
    rfdir13  0 0 1      # Do third direction (symmetry will be used)
   tolvrs13  1.0d-8     # This default is active for sets 3-10

     nqpt14  1
      qpt14      1.00000000E-01  1.00000000E-01  2.00000000E-01
   getwfk14  1          # Use k wave functions from dataset 1
   getwfq14  12         # Use k+q wave function from dataset 2
   rfphon14  1          # Do phonon response
  rfatpol14  3 3        # Treat displacements of atom three
    rfdir14  0 0 1      # Do third direction (symmetry will be used)
   tolvrs14  1.0d-8     # This default is active for sets 3-10
     nsym14  1          # Suppress the symmetries

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

#Definition of the unit cell
#acell 7.5985355706E+00  7.5985355706E+00  1.3397443718E+01
acell 7  7  12
rprim 1.0  0.0  0.0
      0.0  1.0  0.0
      0.0  0.0  1.0

#Definition of the atom types
ntypat 3
znucl 9 17 82

#Definition of the atoms
natom 6
typat 1 1 2 2 3 3

      xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
              0.0000000000E+00  5.0000000000E-01  6.4636449169E-01
              5.0000000000E-01  0.0000000000E+00 -6.4636449169E-01
              0.0000000000E+00  5.0000000000E-01  2.0872733663E-01
              5.0000000000E-01  0.0000000000E+00 -2.0872733663E-01

#Gives the number of band, explicitely (do not take the default)
    nband   18

#Exchange-correlation functional

      ixc   1             # LDA Teter Pade parametrization

#Definition of the planewave basis set

     ecut   20.0           # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
  kptopt 0
    ngkpt   1  1  1
  nshiftk   1              # Use one copy of grid only (default)
   shiftk   0 0 0

    nstep   100         # Maximal number of SCF cycles
   diemac   6.0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/9f.pspnc, PseudosTM_pwteter/17cl.pspnc, PseudosHGH_pwteter/82pb.4.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t21.out, tolnlines = 2, tolabs = 1.100e-02, tolrel = 3.000e-04, fld_options =  -easy
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown 
#%% keywords = NC, DFPT 
#%% description = 
#%%   PbFCl in the matlockite structure P4/nmm. 6 atoms per cell.
#%%   Compute a set of matrix elements of the dynamical matrix,
#%%   for q wavevector 0.5 0.5 0.5 .
#%%   In this test case, the symmetry operations have an important
#%%   non-symmorphic character. There was a bug in the treatment
#%%   of this material, prior to v5.2.4 .
#%%<END TEST_INFO>