[Pw_forum] obtain k-point for band structure calculation

[ehsan targholi]

Dear Hadi
thanks for your reply.
i will try to do any thing that you say.




On Thu, Feb 6, 2014 at 5:49 PM, Hadi Arefi <hadi.arefi at tyndall.ie> wrote:

>
>
>
>
> *From:* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] *On
> Behalf Of *ehsan targholi
> *Sent:* 06 February 2014 13:33
> *To:* PWSCF Forum
> *Subject:* Re: [Pw_forum] obtain k-point for band structure calculation
>
>
>
> >Dear Hadi
>
> >thanks a lot for your reply. do you mean i use of automatic K-point in
> bands calculation?
>
>
>
> Of course not! There is an example for Silicon band calculation in the
> example folder, have you checked that?
>
> Relax (or scf) calculation [normally with automatic K_points]+band
> calculation (with specific k_points along high symmetry points)+bands
> calculation+plotband
>
>
>
> >when i do this, the band.ps could not open with Ducument viewer in
> linux. and i dont know another way to show result. if  it is possible for
> you, please send one proper input for band >calculation. is any way to
> plot the result of band structure calculation with excel other simple
> software?
>
>
>
> You can choose to have the band plot in another format. I never used but
> there are some codes (in fortran or matlab) you can use to plot. Also
> xmgrace is another option.
>
> And there are plenty inputs in the forum if you search J
>
>
>
> HTH
>
>
>
>
>
> best regard & thanks
>
>
>
>
>
> On Thu, Feb 6, 2014 at 4:06 PM, Hadi Arefi <hadi.arefi at tyndall.ie> wrote:
>
>
>
>
>
> *From:* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] *On
> Behalf Of *ehsan targholi
> *Sent:* 06 February 2014 11:32
> *To:* PWSCF Forum
> *Subject:* [Pw_forum] obtain k-point for band structure calculation
>
>
>
> >hi
>
> >Q.E users
>
> >I am trying to calculate band structure of graphene . but i dont know
> how i can set the k-point for bands calculation's .
>
>
>
> Along which direction bands make sense for grapheme? Obviously not along
> the vacuum direction! Find the high symmetry points in the grapheme plane
> and start from one point and walk to the other with the relevant step and
> pass them all (Gamma-K-M)
>
>
>
>
>
> >i calculate relax cal. with automatic k_point . and output of this cal.
> give the k_point in cart. coord . in units 2pi/alat or crystal coord. how i
> can convert this k_point to >conventional K-point that used in normal
> input file of pw.x calculation?
>
>
>
> I don't understand why you want to do this!! Why don't leave the k_points
> card same as relax file?
>
>
>
> >output file of relax calculation is attached.
>
>
>
>
>
>
>
> >best regard
>
> >ehsan
>
> >graduate student of iust
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140206/1ac801de/attachment.html>