# Co in HCP structure fband 1.8 # Spin same configuration as for the other elements should not effect result nsppol 2 spinat 0 0 4 0 0 4 #Definition of occupation numbers occopt 7 tsmear 0.001 #Optimization of the lattice parameters optcell 1 ionmov 2 ntime 100 tolmxf 1d-5 dilatmx 1.01 #Definition of the unit cell acell 4.737732368 4.737732368 7.690240466 angdeg 90 90 120 #Definition of the atom types ntypat 1 znucl 27 #Definition of the atoms natom 2 typat 1 1 xred 1/3 2/3 1/4 2/3 1/3 3/4 #Definition of the planewave basis set ecut 50 pawecutdg 100 ecutsm 0.5 #Exchange-correlation functional ixc 11 # GGA-PBE Perdew-Burke-Ernzerhof GGA functional #Definition of the k-point grid ngkpt 20 20 20 nshiftk 1 shiftk 0 0 0 #Definition of the SCF procedure nstep 100 toldfe 3.675d-08 # Definition of Output-Parameters prtden 0 prteig 0 prtwf 0