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://pwscf.org/pipermail/pw_forum/attachments/20140206/1ac801de/attachment.html
