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# ZrO2-cubic
#
# Computation of the band structure.
# First, a SCF density computation, then a non-SCF band structure calculation.

ndtset 2

#Dataset 1 : usual self-consistent calculation

kptopt1 1          # Option for the automatic generation of k points,
                   # taking into account the symmetry
nshiftk1 4
shiftk1  0.5 0.5 0.5  # These shifts will be the same for all grids
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
ngkpt1  8 8 8  
prtden1  1         # Print the density, for use by dataset 2
toldfe1  1.0d-20    # This value is way too large for most realistic studies of materials
iscf1 5

#Dataset 2 : the band structure
iscf2    -2
getden2  -1
kptopt2  -5
nband2   30
ndivk2   10 12 18 8 8       # 10, 12 and 18,8,8 divisions of the 5 segments, delimited
                            # by 6 points.
tolwfr2 1.0d-20
kptbounds2  0.5  0.25  0.75 # W point
            0.5  0.0  0.0 # L point
            0.0  0.0  0.0 # Gamma point
            0.5  0.0  0.5 # X point
            0.5  0.25 0.75 # W point
            0.0  0.0  0.0 # Gamma point in another cell.
# tolwfr2  1.0d-12
enunit2  0             # Will output the eigenenergies in Har
prteig2  1             #


#Definition of the unit cell
acell 3*9.48196         # This is equivalent to   9.48196 9.48196 9.48196
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5   
       0.5  0.5  0.0

#Definition of the atom types
ntypat 2          # There is two types of atom
znucl 8 40        # The keyword "znucl" 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 Silicon.
                        

#Definition of the atoms
natom 3           # There are 3 atoms
typat 1 1 2       #
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/4  1/4  1/4  # Triplet giving the REDUCED coordinate of atom 2.
        3/4        3/4      3/4      #
#Definition of the planewave basis set
ecut 40.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 60          # Maximal number of SCF cycles
diemac 3.0       # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
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