[Pw_forum] About band structure.

[lan haiping]

let me give you a example in python
def kptline(kpt1,kpt2,nkpt):
      kptlist=zeros([3,nkpt+1])
      dkpt=(kpt2-kpt1)/(nkpt)
      for i in range(nkpt+1):
            kptlist[:,i]=kpt1+i*dkpt
then the kptlist is what you want ..


On Thu, Aug 7, 2008 at 4:35 PM, Bipul Rakshit <bipulrr at gmail.com> wrote:

> 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
>> > ------------------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > 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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>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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