# Crystalline silicon
# calculation of kss file for 256 shifted k-points in IBZ

# Definition of the unit cell: fcc
acell 3*10.217         # This is equivalent to   10.217 10.217 10.217
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5
       0.5  0.5  0.0

# Definition of the atom types
ntypat 1           # There is only one type of atom
znucl 14
#zatnum 14         # The keyword "zatnum" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Silicon.

# Definition of the atoms
natom 2           # There are two atoms
typat 1 1          # They both are of type 1, that is, Silicon.
xred              # Reduced coordinate of atoms
   0.0  0.0  0.0
   0.25 0.25 0.25

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0         # Maximal kinetic energy cut-off, in Hartree


iomode 3

# Dataset1: usual self-consistent calculation
# Definition of the k-point grid
nkpt 10
ngkpt  4 4 4
nshiftk 4
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

# Definition of the SCF procedure
nstep 10          # Maximal number of SCF cycles
diemac 12.0
toldfe  1.0d-6
prtden 0


# Definition of the k-points for the kss  256 shifted k-points
# Dataset2: calculation of kss file
# Definition of k-points
nband   9
nbandkss 100        # Number of bands to store in KSS file


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/14si.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t04.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = GW
#%% description = 
#%%   KSS file generation for silicon with a different number of bands in the KSS
#%%   computation compared to ground-state.
#%%<END TEST_INFO>