#Compute GaAs crystal : ground-state with few bands,
#then large number of bands, then ddk for different directions
#

 ndtset 6

#First dataset : SCF run
 prtden1  1     
  nband1  4     
 kptopt1  1

#Second dataset : NSCF run with kptopt 1 (more bands)
   iscf2 -2  
 getwfk2  1   
 getden2  1
  nband2  20
 kptopt2  1

#Third dataset : NSCF run with kptopt 3
   iscf3 -2  
 getwfk3  2   
 getden3  1
  nband3  20
 kptopt3  3

# ddk response function
   iscf4 -3
   nqpt4  1
    qpt4  0.0d0 0.0d0 0.0d0
  rfdir4  1 0 0
 rfelfd4  2
 getwfk4  3
  nband4  20

# ddk response function
   iscf5 -3
   nqpt5  1
    qpt5  0.0d0 0.0d0 0.0d0
  rfdir5  0 1 0
 rfelfd5  2
 getwfk5  3
  nband5  20


# ddk response function
   iscf6 -3
   nqpt6  1
    qpt6  0.0d0 0.0d0 0.0d0
  rfdir6  0 0 1
 rfelfd6  2
 getwfk6  3
  nband6  20


#Common data
 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 2 2 2  # too small !
 kptopt 3 # for optic

 acell   3*10.60
 diemac 10.0
 ecut 4.00   # too small !
 natom  2 
 nbdbuf 0
 nstep 100
 ntypat  2
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 xred 3*0.00d0 3*0.25d0
 typat  1 2  tolwfr  1.e-16 # too small !
 znucl  31 33

 pp_dirpath "$ABI_PSPDIR"
 pseudos "31ga.SGS_mod, 33as.SGS_mod"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t47.in, t48.in, t49.in
#%% [files]
#%% files_to_test = 
#%%   t47.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Y. Gillet
#%% keywords = NC, DFPT 
#%% description = 
#%%   GaAs, zinc-blende structure. Generate the data for optic (linear and non-linear coefficients).
#%%   to be analysed in the test 48 (Fortran files) and test 49 (netcdf files with h1 matrix elements).
#%% topics = Optic
#%%<END TEST_INFO>