#   Si in diamond structure; 2 special points; low ecut.
#   Compute and output different densities

 ndtset 9

# most or all datasets will need these values
 nstep 0  iscf -3  prtden 1  tolwfr 1.0d-14
 getden 1   # getden should not be needed when nstep is 0, but
            # ABINIT requires it for the time being. This should
            # be changed later ... (this is for version 2.2)


#DATASET 1  Compute the SCF density
 getden1 0
  nstep1 10
   iscf1 7
 occopt1 1
 toldfe1 1.d-10

#DATASET 2   The density of the first valence band
 getwfk2  1
 occopt2  0
    occ2  2.0 0.0 0.0 0.0 0.0

#DATASET 3   The density of the second valence band
 getwfk3  1
 occopt3  0
    occ3  0.0 2.0 0.0 0.0 0.0

#DATASET 4   The density of the third valence band
 getwfk4  1
 occopt4  0
    occ4  0.0 0.0 2.0 0.0 0.0

#DATASET 5   The density of the fourth valence band
 getwfk5  1
 occopt5  0
    occ5  0.0 0.0 0.0 2.0 0.0

#DATASET 6   The density of the first conduction band
 getwfk6  1
 occopt6  0
    occ6  0.0 0.0 0.0 0.0 2.0

#DATASET 7   The density of the first conduction band at 1/4 1/4 1/4
 getwfk7  1
  nband7  5 5
 occopt7  2
    occ7  0.0 0.0 0.0 0.0 2.0
          0.0 0.0 0.0 0.0 0.0
    wtk7  1 0

#DATASET 8   Compute the wavefunction at gamma, and print its density
 getwfk8  1
  nstep8  8
 occopt8  1
    kpt8  0 0 0
   nkpt8  1
    wtk8  1

#DATASET 9   Print the density of the upper valence state at Gamma
 getwfk9  8
 occopt9  0
    occ9  0.0 0.0 0.0 2.0 0.0
    kpt9  0 0 0
   nkpt9  1
    wtk9  1

#Common data
 acell 3*10.26311
 diemac 12.0d0
 ecut 5.8
 intxc 1
 ixc   1
 kpt   1 1 1     1 2 2   kptnrm 4
 natom  2 nband 5
 kptopt 0

 nkpt  2
 ntypat  1
 rprim   0 .5 .5  .5 0 .5  .5 .5 0
 symrel
  1  0  0   0  1  0   0  0  1
  0  1 -1   1  0 -1   0  0 -1
  0 -1  1   0 -1  0   1 -1  0
 -1  0  0  -1  0  1  -1  1  0
  0  1  0   0  0  1   1  0  0
  1  0 -1   0  0 -1   0  1 -1
  0 -1  0   1 -1  0   0 -1  1
 -1  0  1  -1  1  0  -1  0  0
  0  0  1   1  0  0   0  1  0
  0  0 -1   0  1 -1   1  0 -1
  1 -1  0   0 -1  1   0 -1  0
 -1  1  0  -1  0  0  -1  0  1
  1  0 -1   0  1 -1   0  0 -1
  0  1  0   1  0  0   0  0  1
 -1  0  1  -1  0  0  -1  1  0
  0 -1  0   0 -1  1   1 -1  0
 -1  1  0  -1  0  1  -1  0  0
  1 -1  0   0 -1  0   0 -1  1
  0  0 -1   1  0 -1   0  1 -1
  0  0  1   0  1  0   1  0  0
  0 -1  1   1 -1  0   0 -1  0
 -1  0  0  -1  1  0  -1  0  1
  1  0  0   0  0  1   0  1  0
  0  1 -1   0  0 -1   1  0 -1
 tnons 72*0.0
 typat  1 1
 wtk   1 3
 xred 3*0.00d0 3*0.25d0
 znucl 14

 pp_dirpath "$ABI_PSPDIR"
 pseudos "14si.Hamann_mod"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t47.out, tolnlines = 3, tolabs = 5.0e-09, tolrel = 2.0e-09
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = 
#%% authors = Unknown
#%% description = 
#%%   Si in diamond structure. 2 k points, low ecut.
#%%   Output the SCF density, then partial densities that
#%%   correspond to the 1st, 2nd, 3rd and 4th valence bands, 
#%%   then the density that corresponds to the 1st conduction band,
#%%   then the density of the lowest conduction state at 1/4 1/4 1/4, then
#%%   the density of the highest valence state at 0 0 0 .
#%%   Also test the symmetry finder.
#%%<END TEST_INFO>