#Prepare the computation of linear and non-linear optic properties
#of GaAs 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
  nstep 500

 nband 14 

#First dataset : SC run with kpoints in the IBZ
   nband1 10
  nbdbuf1 4    
 kptopt1 1
 prtden1 1   
 getden1 0   
 getwfk1 0    ! Usual file handling data

 ngkpt1 4 4 4
 nshiftk1 4
 shiftk1 0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

#Second dataset : NSC run with large number of bands, and points in the IBZ
    iscf2 -2  
  kptopt2  1
   getden2 1   ! Usual file handling data
    nstep2 9   ! Only for portability of tests. Do not keep in production runs.

#Third dataset : NSC run with large number of bands, and points in the the full BZ
    iscf3 -2  
  kptopt3  3
  getwfk3  2   
   getden3 1   ! Usual file handling data
    nstep3 6   ! Only for portability of tests. Do not keep in production runs.
 tolwfr3 1.e-27 ! Also for portability of tests.

#Fourth dataset : ddk response function along axis 1
   iscf4 -3
  nstep4  1  
  nline4  0  
  prtwf4  3
 kptopt4  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
  nstep5  1  
  nline5  0   
  prtwf5  3
 kptopt5  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
  nstep6  1  
  nline6  0    
  prtwf6  3
 kptopt6  3

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


#Data common to all datasets
 nshiftk 1
 shiftk 0 0 0
 ngkpt  2 2 2        ! This is much too low : should be at least 24x24x24

 acell   3*10.217
 diemac 12
 ecut 8.00     
 ixc 7
 natom  2  

 nbdbuf 2
 ntypat  1
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 xred 0 0 0
   1/4 1/4 1/4 
 typat  1 1  
 tolwfr  1.e-28
 znucl  14

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t52.in, t53.in
#%% [shell]
#%% pre_commands = iw_cp test_EP.nc test_EP.nc
#%% [files]
#%% files_to_test = 
#%%  t52.out,               tolnlines = 20 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options =  -ridiculous;
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Y. Gillet
#%% keywords = NC, optic
#%% description = 
#%%   Silicon: Solution of optic with temperature-dependent renormalization
#%%   WARNING: This feature is still under testing, files and variables could change in the next versions
#%% topics = Optic
#%%<END TEST_INFO>