From: pw_forum-bounces at pwscf.org [mailto:[email protected]] 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140206/81a1f503/attachment.html
