# Crystalline niobium nband 7 ixc 2 #Definition of occupation numbers occopt 3 #smearing tsmear 0.05 eV #Definition of the k-point grids kptopt 1 # Option for the automatic generation of k points, taking # into account the symmetry nshiftk 1 shiftk 0.5 0.5 0.5 ngkpt 4 4 4 #Definition of the unit cell acell 3*3.2554 Angstr rprim -0.500000 0.500000 0.500000 0.500000 -0.500000 0.500000 0.500000 0.500000 -0.500000 #Definition of the atom types ntypat 1 # There is only one type of atom znucl 41 #Definition of the atoms natom 1 # There is only one atom per cell typat 1 # This atom is of type 1, xred 0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1. #Definition of the planewave basis set ecut 50 Ry # 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)