# H2 molecule in a big box
#
# This file will optimize automatically the interatomic distance

#Define the methodology to find the minimum
ionmov  3              # Use the modified Broyden algorithm
ntime   20             # Maximum number of Broyden "timesteps"
tolmxf  5.0d-4         # Stopping criterion for the geometry optimization : when 
                       # the residual forces are less than tolmxf, the Broyden 
                       # algorithm can stop

xcart   0.0  0.0  0.0  # Hf
        0.7 -0.7  0.0  # O
        0.7  0.7  0.0  # O

toldff  5.0d-5         # Will stop the SCF cycle when, twice in a row, 
                       # the difference between two consecutive evaluations of
                       # forces differ by less than toldff (in Hartree/Bohr)


#nband    1             # Only one band is occupied. In order to get the energy,
                       # forces ..., there is no need to compute more than one band.

#-------------------------------------------------------------------------------
#The rest of this file is similar to the t11.in file, except
#that xcart has been moved above, and that toldfe has been replaced
#by toldff, see above.

#Definition of the unit cell
acell 15 15 15    # The keyword "acell" refers to the
                  # lengths of the primitive vectors (in Bohr)
                  # The priitive cell is cubic by default

#Definition of the atom types
ntype 2           # There is only 2 type of atom
zatnum 72 8          # The keyword "zatnum" refers to the atomic number of the 
                  # possible type(s) of atom. The pseudopotential(s) 
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Hydrogen.
                         

#Definition of the atoms
natom 3           # There are 3 atoms
type 1 2 2        # HfO2 

#Definition of the planewave basis set
ecut 40.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
nkpt 1            # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 20          # Maximal number of SCF cycles
#toldfe is no more defined, as toldff is used above... 
diemac 1.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
diemix 0.5        # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescriptions for molecules
                  # in a big box
