#################################################################
# Automatic test for ABINIT:                                    #
#    Prepare test for Optics                                    #
#              BCC iron, ferromagnetic, GGA, PAW                #
#################################################################

 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 input parameters
  ! Unit cell
    acell   3*5.42
    rprim   -0.5  0.5  0.5
             0.5 -0.5  0.5
             0.5  0.5 -0.5
    ntypat 1  natom 1  typat 1
    znucl 26
    xred 0   0   0

  ! K-points and occupations
    ngkpt 4 4 4
    nshiftk 1
    shiftk 1/2 1/2 1/2
    occopt 7
    tsmear 0.008
    nband 30
    nbdbuf 2
    spinat 0 0 5
    nsppol 2

  ! Convergence parameters
    ecut 7. pawecutdg 12.  pawxcdev 0
    tolvrs 1.d-9
    nstep 20

 pp_dirpath "$ABI_PSPDIR"
 pseudos "26fe.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t13.in, t14.in
#%% [files]
#%% files_to_test = 
#%%   t13.out, tolnlines = 0, tolabs = 0.0e+00, tolrel = 0.0e+00, fld_options = -easy;
#%% [paral_info]
#%% max_nprocs = 28
#%% [extra_info]
#%% authors = M. Torrent, X. Gonze
#%% keywords = PAW
#%% description = 
#%%   PAW: prepare optic for magnetic metallic Iron
#%%   BCC iron, ferromagnetic, GGA, PAW. 
#%% topics = PAW
#%%<END TEST_INFO>