# Description Fe-bcc #Definition of the unit cell acell 5.41595745 5.41595745 5.41595745 chkprim 0 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 #Definition of the atom types ntype 1 znucl 26 #Definition of the atoms natom 2 type 2*1 xred 0.250000 0.250000 0.250000 0.750000 0.750000 0.750000 #Definition of the planewave basis set ecut 20 #Definition of the k-point grid kptopt 1 ngkpt 8 8 8 #Definition of the SCF procedure nstep 30 toldfe 1.0d-4 #Output occopt 7 prtdos 2 prtden 1