[Pw_forum] About band structure.

[Bipul Rakshit]

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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>> >
>>
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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
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