#Compute GaAs crystal, with nsppol=1, PAW GGA-PBE : ground-state with few bands,
#then large number of bands, then ddk for different directions
#

 ndtset 6

#First dataset : SCF run
 prtden1  1     
  nband1  14     
 kptopt1  1
 tolwfr1  1.0d-12

#Second dataset : NSCF run with kptopt 1 (more bands)
   iscf2 -2  
 getwfk2  1   
 getden2  1
 kptopt2  1
 tolwfr2  1.0d-12

#Third dataset : NSCF run with kptopt 2 (nonlinear optics not possible)
   iscf3 -2
 getwfk3  2
 getden3  1
 tolwfr3  1.0d-12

# ddk response function
   iscf4 -3
  nstep4  1  nline4 0  prtwf4 3   # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements
   nqpt4  1
  rfdir4  1 0 0
 rfelfd4  2
 getwfk4  3

# ddk response function
   iscf5 -3
  nstep5  1  nline5 0  prtwf5 3   # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements
   nqpt5  1
  rfdir5  0 1 0
 rfelfd5  2
 getwfk5  3


# ddk response function
   iscf6 -3
  nstep6  1  nline6 0  prtwf6 3   # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements
   nqpt6  1
  rfdir6  0 0 1
 rfelfd6  2
 getwfk6  3


# Data common to datasets 3-6
 kptopt   2      # Need points in the half BZ (use time-reversal symmetry - nonlinear optics not possible)

#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 !

 acell   3*10.60
 diemac 10.0
 ecut 6.00   # too small !
 pawecutdg 24.00
 natom  2 
 nband 30
 nbdbuf 2
 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-8
 znucl  31 33

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_paw_pbe_standard/Ga.xml, Pseudodojo_paw_pbe_standard/As.xml"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t09.in, t10.in
#%% [files]
#%% files_to_test = 
#%%   t09.out, tolnlines = 37, tolabs = 8.000e-05, tolrel = 3.000e-01, fld_options = -medium;
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Y. Gillet, X. Gonze
#%% keywords = NC, DFPT 
#%% description = 
#%%   GaAs, zinc-blende structure. PAW. GGA-PBE. Treated with nsppol=1.
#%%   Generate the data for optic (linear coefficients).
#%%   to be analysed in test 10 (netcdf files with h1 matrix elements).
#%% topics = Optic
#%%<END TEST_INFO>