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

 acell 3*14.50
 ecut 5
 enunit 2
 nkpt  1
 intxc 1
 istwfk 1
  kptopt 0
 kpt  0.0 0.0 0.0
 ixc 2
 natom  1 nband 18
 nspinor 2
 nline 5  nstep 10
 ntypat  1
 occopt  7
 rprim   -0.5 0.5 0.5   0.5 -0.5 0.5    0.5 0.5 -0.5
 toldfe 1.0d-7
 tsmear 0.01
 typat  1
 xred  0.0 0.0 0.0
 znucl 73.0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/73ta.5.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t36.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   Ta, single atom in a box (1k point). Same as test v2 #84
#%%   HGH pseudopotential
#%%   Ecut and acell are NOT realistic. One would need 20 Ha
#%%   and a 20x20x20 box, while here we have 5 Ha and a 12x12x12 box.
#%%   Prepare the analysis of next test
#%%   level  degeneracy       energy (Ha)  spin-orbit splitting
#%%   6s      2               -0.194573
#%%   5d3/2   4               -0.141779
#%%   5d5/2   6               -0.119933       0.0218
#%%   6p1/2   2               -0.050542
#%%   6p3/2   4               -0.031281       0.0193
#%%<END TEST_INFO>