[Wien] graphene

[Zahra Talebi]

hi dear Robert, 
I think I don`t have problem in k-points. 
one of our friends sent a struct to me which solved my problem. 
thanks for your help too




________________________________
From: Robert Laskowski <rolask at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Tue, June 28, 2011 10:58:08 AM
Subject: Re: [Wien] graphene

I mean that if the VBM and CBM occurs at GAMMA and you do not have this point 
in your k-list, you won't get the right gap in your case zero.

regards

On Tuesday 28 June 2011 06:52:30 Zahra Talebi wrote:
> 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
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110629/bbb4dc9a/attachment.htm>