# bulk Fe : opt
# PBE

prtden 1
prtwf 0
prtvol 2

ixc 11
iscf 13

#ionmov 2
#optcell 2
strprecon 0.01
dilatmx 1.05

#Definition of the unit cell
acell  3*2.866 angstrom # gamma-iron exp value

rprim  1.0  0.0  0.0   # In lessons 1 and 2, these primitive vectors 
       0.0  1.0  0.0   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1
       0.0  0.0  1.0   # that is, the default.

#Definition of the planewave basis set
ecut  400 eV
ecutsm 0.5

kptopt 1          #special k-potint (Monkhost-Pack)
ngkpt 4 4 4       #k-point grid

occopt 7          #gaussian smearing
tsmear 0.2 eV     #smearing width

#Definition of the SCF procedure
nstep 50          # Maximal number of SCF cycles
ntime 20
toldfe 1.0d-5 eV  # SCF convergence criteria
tolmxf 0.0005      #Ha/bohr = 0.025 eV/Angstrom

#Definition of the atom types
ntypat 1
znucl 26

#Space group
chkprim 0          #don't check primitivity
natrd 2            #read one atom

#Definition of the atoms
natom 2           # There are two atoms
typat 1 1 #
nband 25  #

xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
        0.5 0.5 0.5
#        0.0000000000E+00  5.0000000000E-01  0.25
#        5.0000000000E-01  0.0000000000E+00  0.75