Hi Zahra, The following structure file worked fine for me with a zero gap up to the numerical precision of 1 micro eV having 33x33 K-points in the irreducible wedge.
Martin -------------------------------------------------------------------------------------------------------- graphene H LATTICE,NONEQUIV.ATOMS: 1 183 P6mm RELA 4.647806 4.647806 37.794538 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666666 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.00000000 C NPT= 781 R0=0.00010000 RMT= 1.33 Z: 6.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0 NUMBER OF SYMMETRY OPERATIONS -------------------------------------------------------------------------------------------------------- 2011/6/28 Zahra Talebi <talebi_z2011 at yahoo.com>: > 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 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >