#   Sn in diamond structure; 2 special points; low ecut.
#   Test of the spin-orbit interaction

 ndtset 7

#First dataset, no spin-orbit, no spin-doubling of wavefunctions
 nband1     4
 prtden1    1


#Second dataset, no-spin-orbit, spin-doubling of wavefunctions
 nband2     8
 nspinor2   2   so_psp2  0


#Third dataset, spin-orbit, spin-doubling of wavefunctions
 nband3     8
 nspinor3   2
 prtden3    1

#Fourth dataset, the Gamma point without spin-orbit, in the
# density obtained without spin-orbit
 nband4     8
 getden4    1
 iscf4     -2
 kptopt4    0
 nkpt4      1
 kpt4       0.0 0.0 0.0
 tolwfr4    1.0d-12

#Fifth dataset, the Gamma point without spin-orbit,
#with spin-doubling of wavefunctions, in the
# density obtained without spin-orbit
 nband5    16
 nspinor5   2

 so_psp5    0

 getden5    1
 iscf5     -2
 kptopt5    0
 nkpt5      1
 kpt5       0.0 0.0 0.0
 tolwfr5    1.0d-12


#Sixth dataset, the Gamma point with spin-orbit, in the
# density obtained without spin-orbit
 nband6    16
 nspinor6   2

 getden6    1
 iscf6     -2
 kptopt6    0
 nkpt6      1
 kpt6       0.0 0.0 0.0
 tolwfr6    1.0d-12

#Seventh dataset, the Gamma point with spin-orbit, in the
# density obtained with spin-orbit
 nband7    16
 nspinor7   2
 getden7    3
 iscf7     -2
 kptopt7    0
 nkpt7      1
 kpt7       0.0 0.0 0.0
 tolwfr7    1.0d-12


#Common data
 acell 3*12.27
 ecut 3
 enunit 2
 natom  2
 nbdbuf 0
 kptopt 1
 kptrlatt -2  2  2
           2 -2  2
           2  2 -2
 shiftk 3*0.5d0
 nstep 10
 ntypat  1
 occopt 1
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 toldfe 1.0d-10
 typat  1 1
 xred 3*0.00d0 3*0.25d0
 znucl 50

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/50sn.4.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t74.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Tin in the diamond structure, with 2 special points
#%%   Test the effect of spin-orbit coupling, especially the
#%%   electronic structure.
#%%   Degeneracies at Gamma are correct ! 
#%%   (note that ecut and nkpt are too low for quantitative accuracy)
#%%   Without spin-orbit (in eV), dataset 4:
#%%   -8.82682  1.26955 (x3) 1.30262 3.45296 (x3)
#%%   With spin-orbit (in eV), dataset 6:
#%%   -8.82682  0.75225      1.30262 1.50965 (x2) 3.07128 3.62556 (x2)
#%% topics = spinpolarisation
#%%<END TEST_INFO>