[Pw_forum] obtain k-point for band structure calculation

[Hadi Arefi]

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<http://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 :)

HTH


best regard & thanks


On Thu, Feb 6, 2014 at 4:06 PM, Hadi Arefi <hadi.arefi at tyndall.ie<mailto:hadi.arefi at tyndall.ie>> wrote:


From: pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org> [mailto: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

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