# KF crystal

nband 10
ixc 11

#Definition of occupation numbers
occopt 3  #smearing
tsmear 0.05 eV #Gives the broadening of occupation numbers occ,in the metallic cases default is .04

#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
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5
ngkpt  4 4 4

#Definition of the unit cell
acell   3*2.6555 Angstroms
rprim    0.000000   1.000000  1.00000
         1.000000   0.000000  1.00000
         1.000000   1.000000  0.00000

#Definition of the atom types
ntypat 2           # type of atom
znucl 19 9        # 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. 


#Definition of the atoms
natom 2           # There are two types of atoms per cell
typat 1 2          # This first is of type 1, that is, Potassium.
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
 0.00000000  0.00000000  0.00000000
 0.50000000  0.50000000  0.50000000

#Definition of the planewave basis set
ecut  25         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 20          # 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)