# NaCl FCC

prtden 1

nband 5
occopt 1

#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
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

ngkpt  2 2 2

#Definition of the unit cell
acell 3*10.47
# This is equivalent to   10.18 10.18 10.18
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 2           # There is only one type of atom
znucl 11 17      # The keyword "znucl" 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 2          # They both are of type 1, that is, Silicon.
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   0.5  0.5  0.5  # Triplet giving the REDUCED coordinate of atom 2.

#Definition of the planewave basis set
ecut 25.0         # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure
nstep 10        # Maximal number of SCF cycles
toldfe 1.0d-6    # Will stop when, twice in a row, the difference
                  # between two consecutive evaluations of total energy
                  # differ by less than toldfe (in Hartree)
diemac 4.0       # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/11na.pspnc, PseudosTM_pwteter/17cl.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t60.in, t61.in
#%% [files]
#%% files_to_test = 
#%%   t60.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%   NaCl FCC crystal, with low cut-off, and 32 k points.
#%%   Prepare the Hirshfeld density analysis.
#%%<END TEST_INFO>