# Crystalline pd
#Definition of occupation numbers
occopt 3
tsmear 0.05 eV
ixc 11
#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 4 4 4
#Definition of the unit cell
acell 3*3.864 Angstroms
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
ntypat 1
znucl 46
natom 1 # There is only one atom per cell
typat 1 # This atom is of type 1
xred 0.0 0.0 0.0 # This keyword indicate that the location of the atoms
ecut 25 # Maximal kinetic energy cut-off, in Hartree
nstep 25 # 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)