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