[Pw_forum] About band structure.

[Bipul Rakshit]

Hello Stefano,
I am trying to make to programme, which able to generate the k-points
automatically along given two points. But from where I get some hint to do
this?
And what is */awk/java/whathever_you_are_familiar_with* ?

thanks


On Thu, Aug 7, 2008 at 9:45 AM, Stefano de Gironcoli <degironc at sissa.it>wrote:

> 1.) change the plotting range given in input to your plotting routine
> 2.) write a 5-10 line fortran_code/bash_script
> /awk/java/whathever_you_are_familiar_with that makes this trivial task
> for you and feed the resulting data to pw.x
> best regards,
>  Stefano
>
>
> Bipul Rakshit wrote:
> > Hello PWscf users,
> > I have a question about the band structure.
> > 1.  I have plotted the band structure of ScSb. There i found that in
> > that post script file it draw the band very near the fermi level
> > (-12.0:3.0) only. But if I want the bands range say -20:20, what and
> > where I have to change?
> >
> > 2. I have given the K-points as used in Si calculation in examples, in
> > my ScSb file. It works well. But I am also using SIESTA, where we
> > mention the k-points as below
> >
> >     BandLinesScale  pi/a
> >      %block BandLines                  # These are comments
> >       1  0.000  0.000  0.000  \Gamma   # Begin at Gamma
> >      25  2.000  0.000  0.000     X     # 25 points from Gamma to X
> >      10  2.000  1.000  0.000     W     # 10 points from X to W
> >      15  1.000  1.000  1.000     L     # 15 points from W to L
> >      20  0.000  0.000  0.000  \Gamma   # 20 points from L to Gamma
> >      25  1.500  1.500  1.500     K     # 25 points from Gamma to K
> >      %endblock BandLines
> >
> > the first column after* %block BandLines* shows the number of points
> > between the given k-points (like 25 points between Gamma and X). In
> > this way we dont have to mention all the k-points and we get a smooth
> > graph. But in pwscf I have to mention all the k-points in order to get
> > a smooth graph as in the example of Si.
> > So my question is, is there any way so that we have to mention only
> > the points at the zone boundary, and rest of the points it will take
> > automatically?
> >
> > --
> > Bipul Rakshit
> > PhD Student,
> > Barkatullah University,
> > Bhopal 462026,
> > MP, India
> > ------------------------------------------------------------------------
> >
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> >
>
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-- 
Bipul Rakshit
PhD Student,
Barkatullah University,
Bhopal 462026,
MP, India
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