#  Single Ta atom in a big box (BCC), treated with spin-orbit coupling.
 enunit 2 

 ndtset 2

# First dataset : scalar wavefunctions
# Second dataset : spinor wavefunctions
 nspinor2 2

# cutoff, k-points: 
 ecut 10
 nkpt  1
 istwfk 1  
 kptopt 0          # Enter the k points manually 
 kpt  0.0 0.0 0.0

# Crystal cell definition:
 natom  1 
 ntypat  1
 znucl 73.0
 typat  1 
 xred  0.0 0.0 0.0

 acell 3*15.00
 rprim   0.5  0.5 -0.5 
        -0.5  0.5  0.5 
         0.5 -0.5  0.5

# SCF: 
 toldfe  1.0d-7
  nline  5  
 nstep   10

# Electron occupation:
 nband   26
 occopt  7  
 tsmear  0.01
    
# Pseudo:
 pp_dirpath "$ABI_PSPDIR"
 pseudos "Pseudodojo_nc_fr_04_pbe_standard_psp8/Ta.psp8"

##############################################################
# This section is used only for regression testing of ABINIT #
##############################################################
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tspin_5.abo, tolnlines = 10, tolabs = 2.0e-8, tolrel = 8.0e-5
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = NC
#%% description = Single Ta atom in a big box (BCC), treated with spin-orbit coupling.
#%%<END TEST_INFO>
