# Fe atom in BCC latice


#SCF parameter 
   tolvrs  1.0d-8
   nstep  50
   iscf 3

#Unit cell parameters
#Definition of the unit cell
ndtset 15 acell: 3*5.40  acell+ 0.005 0.005 0.005

# acell 3*5.4235
 rprim -0.5  0.5  0.5
        0.5 -0.5  0.5
        0.5  0.5 -0.5

# Chemical cell type
 ntype 1
 zatnum 26.0
 natom 1
 type  1
 xred 0.0 0.0 0.0

#Common data

 ecut 40
 diemac 2.0
 diemix 0.4 
# ixc    7 # LDA, Perdew-Wang 92 functional
 ixc 11 # GGA, Perdew-Bourke-Ernzerhof GGA functional
#  ixc 13 # GGA, Perdew-Wang 92 functional
 nband 10 10
  occopt 3
 tsmear 0.055
# nline 6
 nsppol 2
 spinat 0.0 0.0 2.0


#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt 2 2 2       # This is a 2x2x2 grid based on the primitive vectors
nshiftk 2         # of the reciprocal space (that form a BCC lattice !),
                  # repeated four times, with different shifts :
shiftk  
        0.25  0.25  0.25
       -0.25 -0.25 -0.25

                  # In cartesian coordinates, this grid is simple cubic, and
                  # actually corresponds to the
                  # so-called 4x4x4 Monkhorst-Pack grid

