# Crystalline Platinum : optimization of the lattice parameter
# at fixed number of k points and broadening.


#Definition of occupation numbers
occopt 7               #Gaussian smearing
tsmear 0.01

#Definition of the unit cell
acell  5.235538516   5.235538516 38.473193680         # lattice parameter
rprim  0.866025403   0.500000000  0.000000000   
      -0.866025403   0.500000000  0.000000000 
       0.000000000   0.000000000  1.000000000
chkprim 0

#Optimization of the lattice parameters
#optcell 1
ionmov  0
#ntime  10
#dilatmx 1.05   // dilatmx*dilatmax is about the allowable volume change
#ecutsm  0.5

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 78          # 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.
                         

#Definition of the atoms
natom 4           # There is only one atom per cell
typat 4*1         # This atom is of type 1
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.000000000  0.000000000  0.000000000 
   0.333333333  0.666666667  0.111111111
   0.666666667  0.333333333  0.222222222
   0.000000000  0.000000000  0.333333333 

nband   28 

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

#Exchange-correlation functional
ixc 11             # PBE GGA

#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt  4 4 1      
vacuum 0 0 1
#prtkpt 1

#Definition of the SCF procedure
nstep 20          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total energy 
                  # differ by less than toldfe (in Hartree) 
diemix 0.6
nnsclo 3
nline  6
iscf 7