The ABINIT Users Mailing List ( CLOSED )

[Prasun Sharma Chowdhury <psc1983@gmail.com>]

Dear all, 
            I want to simulate the electron density contour plots for Zr crystal(P63/mmc). which type of potential file will be useful for me? I have used 40-Zr.LDA.fhi file.. the input file i used is given below... but after running the program it shows a space group of P6/mmm instead of P63/mmc. is there any problem? thanking u all,
prasun sharma chowdhury
SRF, VECC, Kolkata
India

=======
Input file for abinit..
=======


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

#Definition of occupation numbers
occopt 4
tsmear 0.05

#Definition of the unit cell
acell 2*6.0966   9.7126          
rprim  0.86602540378  0.5  0.0
      -0.86602540378  0.5  0.0
       0.0            0.0  1.0 #HCP lattice vectors


#Optimization of the lattice parameters
optcell 1
ionmov  3
ntime  10
dilatmx 1.05
ecutsm  0.5

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

#Definition of the atoms
natom 1           # There is only one atom per cell
typat 1           # This atom is of type 1,
xred   0.33333333 0.66666666 0.25     # Triplet giving the REDUCED coordinate of atom 2.

#Definition of the planewave basis set
ecut  6.0         # Maximal kinetic energy cut-off, in Hartree

#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization

#Definition of the k-point grid
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt 2 2 2       
nshiftk 1         
shiftk 0.0 0.0 0.5

#Definition of the SCF procedure
nstep 10          # 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)