# Crystalline lead #Definition of occupation numbers occopt 3 tsmear 0.05 eV ixc 2 #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*4.8831 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 82 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)