[Wien] graphene

[Zahra Talebi]

dear Robert I am a new user, 
I think I cannot understand your question. 
In fact I have to have no gap because graphene is a zero gap. 
I know that I gave 1000 points for the k-points. If I have to copy and send a 
special file let me know. 

thank you. 




________________________________
From: Robert Laskowski <rolask at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Mon, June 27, 2011 10:53:23 AM
Subject: Re: [Wien] graphene

What is your k-sampling. Does it contain the k-point at which you expect the 
gap?

regards

Robert Laskowski

On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:
> hi every body,
> I am running wien version 2009 on a machine of type yyy with
> operating system linux redhat, fortran compiler ifort and math libraries
> mkl. I am working on graphene, with wien2k. before this I did worked with
> siesta which worked with psodo potential and I got the exact results. but
> by Wien I have some problems in my results. Graphene have zero gap but
> Wien results doesn`t show it. Can any body helps me.
> 
> I am using this struct
> graphene
> CXY LATTICE,NONEQUIV.ATOMS:  1 65 Cmmm
>              RELA
>   4.667625  8.084564   37.831246    90.000000 90.000000
> 90.000000
> 
> ATOM  -1: X=0.50000000 Y=0.16665000 Z=0.00000000
>           MULT= 2          ISPLIT= 8
>       -1: X=0.50000000 Y=0.83335000 Z=0.00000000
> C 1        NPT=  781  R0=0.00010000 RMT=    1.3100   Z:  6.0
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
>    8      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        1
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>        2
> -1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.00000000
>        3
>  1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        4
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        5
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.00000000
>        6
>  1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
>        7
> -1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        8

-- 
Dr Robert Laskowski
Vienna University of Technology, Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 15675               Fax  +43 1 58801 15698
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