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[Josef Zwanziger <jzwanzig@gmail.com>]

Your input file has lots of weird things in it. Do you have a cif file
to start from? I could help you better from that point.

Joe

Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca



On Wed, Sep 16, 2009 at 1:17 PM, Abedalhasan Breidi
<a.breidi@hotmail.com> wrote:
> Dear abinit user,
> Aiming to establish the phonon dispersion curves of ZnSe in cinnabar
> structure. First I tried to make the K-points convergence test.
> But surprisingly, the code couldn't recognize the cinnabar spacegroup and
> instead he gives in the output file :
>  space group P1 (#  1); Bravais aP (primitive triclinic)
> while in fact the cinnabar is of Space Group: P3221 and No: 154
> I am quiet a beginner in using abinit, I welcome any suggestions  to correct
> my input file (especially the quick ones!!!!)
> The outputfile is attached,  please  see down my input file:
>
> #  Crstalline ZnSe_Cinnabar
> # Convergence of the total energy w.r.t the number of Kpts.
>  ndtset 4
>
> #Definition of the unit cell
> acell  7.11395  7.11395  16.68497
> angdeg 90.00 90.00 120.00
> rprim   0.86603  0.00000  0.00000
>            -0.50000  1.00000  0.00000
>             0.00000  0.00000  1.00000
> #Definition of the atom types
> ntypat
> 2
> znucl 30
> 34
> #Definition of the atoms
> natom 6
> typat 1 1 1 2 2 2
> xred
>    0.47925993   0.00000000   0.66666667
>    0.00000000   0.47925993   0.33333334
>    0.52074007   0.52074007   0.00000000
>    0.48827668   0.00000000   0.16666667
>    0.00000000   0.48827668   0.83333334
>    0.51172332   0.51172332   0.50000000
> #Definition of the planewave basis set
> ecut    6.0
> #Deftion of the k-point grids
> kptopt 1
> nshiftk 1
> shiftk 0.0 0.0 0.5
> ngkpt1  2 2 2
> ngkpt2  4 4 4
> ngkpt3  6 6 6
> ngkpt4  8 8 8
>
> getwfk -1
> #Definition of the SCF procedure
> nstep 40
> toldfe 1.0d-6
>
>
> --------------------------------------------------------------------------------------------------
>  Abedalhasan BREIDI
>  PhD student in Condensed Matter
>  Université de Metz - Institut de Physique
>  LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES
>  Adresse:1 Boulevard Arago- BP 87811
>  57078 METZ CEDEX 3 - FRANCE
>  http://www.univ-metz.fr/recherche/labos/lpmd/
>  Abedalhasan.breidi@univ-metz.fr
> ----------------------------------------------------------------------------------------------------
>
>
>
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