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