[Pw_forum] psik^2 is possible Aritz

[Axel Kohlmeyer]

On 8/8/06, Aritz Leonardo Liceranzu <swblelia at ehu.es> wrote:
>
> Thank you very much Tiju!
>
> Now I know how to draw psi^2

depending on the output options in the &plot namelist
you can create an .xsf file which can be read into either
xcrysden or VMD, or a .plt file for gOpenMol or a cube
file for many other visualization programs.

cheers,
   axel.

>
> Regards
> Aritz
>
> On Tuesday 08 August 2006 09:16, Tiju Thomas wrote:
> > Dear Aritz
> > It is possible to take psi k ^2 using PWSCF
> >
> > What you need to do is  1)  run the scf run
> >                         2)  set up an input file for the executable pp.x
> >    An example is given below:
> >     &inputpp
> > prefix = 'WC',
> > outdir =
> > '/home/tijuthomas/PWSCF_2.0.1/6HEnergySurfaceSF1/tmpSF1minbands//', filplot
> > = 'SF1AvgKchdensin',
> > plot_num = 7 ,
> > kpoint = 11,
> > kband = 49 ,
> >
> > /
> >
> > You should know the k point index at which pisk^2 needs to be plotted and
> > the band index in which you are interested, just in case your scf run was
> > done using a monkhorst pack mesh which was automatically generated, hence
> > the k point that interests you did not feature in the k point mesh
> > generated, please rerun the file using a specification of k points that
> > suits you- like the one done in a band structure calculation, since you
> > are mentioning the kpoints in this case, you are sure to get the k point
> > of interest in the list!! also note the label of the k point- it is that
> > which has to be supplied for kpoint.
> >
> >
> > Please feel free to write to me if you still have trouble,
> >
> > Regards,
> > Tiju Thomas
> > MS (Engg)
> > Theoretical Sciences Unit
> > JNCASR
> > Bangalore
> > The kband can be easily decided I suppose,  the plot num option should be
> > set correctly, please note this apart you can also plot the local ionic
> > potential etc in the 3-D form whch is compatible with the xcrysden
> > software. The prefix is the prefix that you give for your pw input file.
> >
> >
> >
> >
> >
> >
> >
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.