# Rhombohedral Bi treated as a semiconductor
# Test the conversion of wavefunctions, in the
# spinor case.

 ndtset 5

#Dataset 1 : GS with spin-orbit
 getden1  0
 getwfk1  0
 tolvrs1  1.0d-16
 prtden1  1
 kptopt1  1
 nstep1   20

#Read one wavefunction, check that it is converged
 iscf2    -2
 getwfk2  1
 nkpt2    1
 kpt2     0.25d0  0.25d0  -0.25d0
 nstep2   20

#Generate different wavefunctions from
#the wf of dataset 2
 iscf3   -2
 nkpt3    6
 kpt3     0.25d0   0.25d0  -0.25d0
          0.25d0  -0.25d0   0.25d0
         -0.25d0   0.25d0   0.25d0
          0.25d0  -0.25d0  -0.25d0
         -0.25d0   0.25d0  -0.25d0
         -0.25d0  -0.25d0   0.25d0

#Restrict the number of symmetry operations,
#and use them to get a restrcted set of k points
 iscf4   -2
 nsym4    1
 symrel4  1 0 0   0 1 0   0 0 1
 nkpt4    1
 kpt4    -0.25d0  -0.25d0   0.25d0 ! Use time-reversal symmetry

#Restrict the number of symmetry operations,
#to the trigonal group, and get the 6 k points
 iscf5   -2
 nsym5    3
 symrel5  1 0 0   0 1 0   0 0 1
          0 1 0   0 0 1   1 0 0
          0 0 1   1 0 0   0 1 0
 nkpt5    6
 kpt5     0.25d0   0.25d0  -0.25d0
          0.25d0  -0.25d0   0.25d0
         -0.25d0   0.25d0   0.25d0
          0.25d0  -0.25d0  -0.25d0
         -0.25d0   0.25d0  -0.25d0
         -0.25d0  -0.25d0   0.25d0

#Common data
 acell 3*9.0d0
 angdeg 3*57.25d0
 ecut  2.0d0
 getden 1
 getwfk 2
  kptopt 0
 natom  2
 nband  10
 ngkpt 2 2 2
 nspinor  2
 nstep  1
 ntypat  1
 tolwfr 1.0d-16
 typat  1 1
 xred      3*0.231d0
           3*-0.231d0
 znucl 83.d0



 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/83bi.5.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t13.out, tolnlines = 3, tolabs = 1.001e-08, tolrel = 2.400e-04
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%     Bi A7 structure (2 atoms per unit cell),
#%%     using the HGH pseudopotential, within LDA.
#%%     Fixed cell dimensions. Treated as a semi-conductor
#%%     First dataset : compute the density
#%%     Second dataset : compute the spinor wfs at one k point, 
#%%     non-self consistently 
#%%     Third dataset : use the spinor wfs of the previous dataset 
#%%     to restart computations at symmetric k points.
#%%<END TEST_INFO>