[Wien] plotting conduction state densities

[Fred Nastos]

On July 9, 2003 07:57 am, David Pankhurst wrote:
> Hi Fred,
>
> You can do this using the ALL switch in case.in2.  Adjust EMIN and eval
> (see the usersguide section on lapw2) to calculate the "density" in the
> range you are interested in, x lapw2 and then x lapw5.

I see, so instead of the line
TETRA    0.000
I would use
ALL      2.23  (or whatever the cut-off was that I wanted, right?).

> Hope that answers your question.

I think so!  I will compare this to the method Georg Madsen suggested.

Thanks much.

Cheers,

Fred

> best,
>
> 	Dave
>
> On Tue, 8 Jul 2003, Fred Nastos wrote:
> > Dear Wien2k-users,
> >
> > I think I can plot valence densities properly, but I'd like to be able to
> > plot some unoccupied bands.  Can I modify the procedure to do that?  How
> > do I do that?
> >
> > Thanks,
> >
> > Fred
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> +---------------------------------+------------------------------------+
>
> | Dr David Pankhurst,             | Tel : +44 1865 283325/283326       |
> | Department of Materials,        | Fax : +44 1865 273789              |
> | University of Oxford,           |                                    |
> | Parks Road, Oxford OX1 3PH, UK  | david.pankhurst at materials.ox.ac.uk |
>
> +---------------------------------+------------------------------------+
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
_______________________________________________________
Fred Nastos
Ph.D. Candidate

Department of Physics		Tel: 416-978-4364
University of Toronto		Fax: 416-978-2537
60 St. George Street
Toronto, ON  M5S 1A7

Web: www.physics.utoronto.ca/~nastos
_______________________________________________________