[Pw_forum] About band structure.

[Bipul Rakshit]

Dear Hande,
Thanks for helping me. It really works and really solves my problem. Just
one thing to ask is that, while plotting the bands structure, it generates
file.xmgr file. The x-axis are the k-points. But my question is the k-points
are three no. (e.g. like 0.5 0.5 0.5), but it convert it in a single number.
Can you please tell me the formula, with which it convert?
Its a very basic question. And sorry for asking that.
regards

On Thu, Aug 7, 2008 at 11:31 AM, Hande Ustunel <
hande at newton.physics.metu.edu.tr> wrote:

> > > And what is /awk/java/whathever_you_are_familiar_with ?
>
> I believe what Stefano meant is just take any known computer language
> (which fortran, awk, bash, java each are) or any other one you are already
> using and write a simple code that generates a given number of points
> between two arbitrary points in space. I would suggest octave or matlab if
> you are unfamiliar with coding. Maybe something like this :
>
> function ks=get_points(point1,point2,nks)
>
>  kx = [linspace(point1(1),point2(1),nks)]';
>  ky = [linspace(point1(2),point2(2),nks)]';
>  kz = [linspace(point1(3),point2(3),nks)]';
>
>
>  ks=[ kx ky kz ones(nks,1)];
>
> endfunction
>
> Just copy this into a file called get_points.m, start octave (you should
> already have this, assuming you are using linux), type something like
> get_points([0 0 0], [1 0 0], 25) and copy and paste the result in your
> input. You have to repeat this for each pair of points. Make sure you don't
> repeat the same point (say K) twice because plotband really hates
> that. Also beware that I put in the weights in the above script assuming
> that you are running an nscf or a bands calculation where it doesn't matter
> what you have for weights. If you are running anything else it does.
>
> Hope this helps.
> Hande
>
> --
> Hande Toffoli
> Department of Physics
> Office 439
> Middle East Technical University
> Ankara 06531, Turkey
> Tel : +90 312 210 3264
> http://www.physics.metu.edu.tr/~hande<http://www.physics.metu.edu.tr/%7Ehande>
>
>
> _______________________________________________
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080808/b75f16b3/attachment.html>