[Pw_forum] obtain k-point for band structure calculation

Hadi Arefi hadi.arefi at tyndall.ie
Thu Feb 6 13:36:14 CET 2014

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

>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
>graduate student of iust
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