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

 acell 3*12.00
 ecut 5
 enunit 2
 nkpt  1
 intxc 1
 istwfk 1
 kptopt 0
 kpt  0.0 0.0 0.0
 ixc 2
 natom  1 nband 26
 nspinor 2
 nline 5  nstep 10
 ntypat  1
 occopt  7
 rprim   0.5 .5 -.5 -.5 0.5 .5 .5 -.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.13.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t85.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% authors = F. Jollet
#%% description = 
#%%   Ta, single atom in a box (1k point).
#%%   Same test as t84, but with a different pseudopotential.
#%%   HGH semi-core pseudopotential (so more bands than test 84)
#%%   Ecut (5Ha) and acell (12 Bohr) are NOT realistic.
#%%   The all-electron values derived from another code, for comparison, are
#%%   level  degeneracy       energy (Ha)  spin-orbit splitting
#%%   5s      2               -2.673078
#%%   5p1/2   2               -1.676933
#%%   5p3/2   4               -1.352138       0.3248
#%%   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>