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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

Your xred positions are probably not precise enough. Use 1/3 2/3. You
may also need to put an ideal value for the c/a ratio. To be checked.
What is the residual difference beween P6/mmm and P6 3/mmc?

prtden 1 (the default value) will output the _DEN file which you can
then analyze using cut3d (eg creating an Xcrysden file) and then
visualize.

Matthieu

On Thu, Jul 2, 2009 at 7:46 AM, Prasun Sharma
Chowdhury<psc1983@gmail.com> wrote:
> 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)
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500