# Crystalline titanium dioxide (rutile form)
#Definition of occupation numbers
occopt 3
tsmear 0.04 eV
ixc 11
iscf 5
kptopt 1
nshiftk 1
shiftk  0.5 0.5 0.5

#Definition of the unit cell
acell 2*4.59373 2.95812 Angstroms
rprim  1.0 0.0 0.0
       0.0 1.0 0.0
       0.0 0.0 1.0  

ntypat 2
znucl 22 8         
natom 6               # There are 2  atoms per cell
typat 1 1 2 2 2 2            # These atoms are of type 1
xred
0
0
0

0.5
0.5
0.5

0.307
0.307
0

-0.307
-0.307
0

0.807
0.193
0.5

-0.807
-0.193
-0.5

ecut  25         # Maximal kinetic energy cut-off, in Hartree
nstep 20          # Maximal number of SCF cycles
toldfe  1.0d-10
tolmxf 5.d-6    # Will stop when, twice in a row, the difference 
                # between two consecutive evaluations of total energy 
                # differ by less than toldfe (in Hartree)