[Pw_forum] About band structure.

[Marcel Mohr]

python <program_name>

________________________________________________________________________
Marcel Mohr			Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de	Sekr. EW 5-4
TEL: +49-30-314 24442		Hardenbergstr. 36
FAX: +49-30-314 27705		10623 Berlin


On Thu, 7 Aug 2008, Bipul Rakshit wrote:

> Hello Marcel,
> Thanks for the help. But can you tell me how it works?
> 
> On Thu, Aug 7, 2008 at 11:02 AM, Marcel Mohr <marcel at physik.tu-berlin.de> wrote:
>       On Thu, 7 Aug 2008, Bipul Rakshit wrote:
>
>             And what is /awk/java/whathever_you_are_familiar_with ?
> 
> 
> I am afraid I can't help you there.
> I do also not know what /awk/java/whatever_I_am_familar_with is,
> but do know a little python,
> In the attachment is a skript, that calculates the k-points along several endpoints ("points"), with "fineness", the
> number of k-points in between.
> 
> Cheers Marcel
> 
> 
> 
> 
>
>       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
>       > ------------------------------------------------------------------------
>       >
>       > _______________________________________________
>       > Pw_forum mailing list
>       > Pw_forum at pwscf.org
>       > http://www.democritos.it/mailman/listinfo/pw_forum
>       >
>
>       _______________________________________________
>       Pw_forum mailing list
>       Pw_forum at pwscf.org
>       http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
>
>       --
>       Bipul Rakshit
>       PhD Student,
>       Barkatullah University,
>       Bhopal 462026,
>       MP, India
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
> --
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
> 
>