#Prepare the computation of linear optic properties (for the imaginary spectrum only)
#of Si crystal : ground-state with few bands,
#then non-SCF with a larger number of bands, then ddk for different directions
#Note that the k point sampling shoud be finer for significant results. The cut-off energy is also too low.

 ndtset 6

#First dataset : SC run with kpoints in the IBZ
  nband1  4     
  nstep1 25   
 kptopt1  1
 nbdbuf1  0
 prtden1  1   
 getden1  0   
 getwfk1  0

#Second dataset : NSC run with large number of bands, and points in the IBZ
    iscf2 -2  
   nband2  9  ! Minimal number of bands for linear optics (imaginary part of the spectrum)
   nstep2 25
  kptopt2  1
  getwfk2  1   
  getden2  1

#Third dataset : NSC run with large number of bands, and points in the the full BZ
    iscf3 -2  
   nband3  9  ! Minimal number of bands for linear optics (imaginary part of the spectrum)
   nstep3 25
  kptopt3  2  ! Time-reversal symmetry can be used in the present implementation for linear optics
  getwfk3  2   
  getden3  1 


#Fourth dataset : ddk response function along axis 1
   iscf4 -3
  nband4  9   ! Minimal number of bands for linear optics (imaginary part of the spectrum)
  nstep4  1  
  nline4  0
 kptopt4  2   ! Time-reversal symmetry can be used in the present implementation for linear optics
  prtwf4  3

   nqpt4  1  
    qpt4  0.0d0 0.0d0 0.0d0 
  rfdir4  1 0 0
 rfelfd4  2
 getwfk4  3

#Fifth dataset : ddk response function along axis 2
   iscf5 -3
  nband5  9   ! Minimal number of bands for linear optics (imaginary part of the spectrum)
  nstep5  1  
  nline5  0
 kptopt5  2   ! Time-reversal symmetry can be used in the present implementation for linear optics
  prtwf5  3

   nqpt5  1  
    qpt5  0.0d0 0.0d0 0.0d0
  rfdir5  0 1 0
 rfelfd5  2
 getwfk5  3

#Sixth dataset : ddk response function along axis 3
   iscf6 -3
  nband6  9   ! Minimal number of bands for linear optics (imaginary part of the spectrum)
  nstep6  1  
  nline6  0
 kptopt6  2   ! Time-reversal symmetry can be used in the present implementation for linear optics
  prtwf6  3

   nqpt6  1  
    qpt6  0.0d0 0.0d0 0.0d0
  rfdir6  0 0 1
 rfelfd6  2
 getwfk6  3


#Data common to all datasets
 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
 ngkpt  3*4        ! This is much too low : should be at least 24x24x24

 acell   3*10.217
 diemac 12.0

 ecut 2.00             ! This is also too low
 natom  2  
 nbdbuf 2
 
 ntypat  1
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 xred  3*0.00d0 
       3*0.25d0
 
 typat  1 1  tolwfr  1.e-20
 znucl  14

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT
#%% test_chain = t41.in, t42.in
#%% [files]
#%% files_to_test = 
#%%   t41.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Y. Gillet 
#%% keywords = NC, DFPT, DDK
#%% description =  Silicon, DDK computation to prepare 'optic'
#%% topics = Optic
#%%<END TEST_INFO>