python <program_name>
________________________________________________________________________
Marcel Mohr Institut f?r Festk?rperphysik, 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
> >
> ------------------------------------------------------------------------
> >
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
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>
>
>
> --
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
>
>
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>
>
>
> --
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
>
>
