Hi Zahra, I think it was because of the symmetry you have used (CXY instead of the hexagonal H). Best, Martin
2011/6/28 Zahra Talebi <talebi_z2011 at yahoo.com>: > Dear Martin > I used the? struct that you had sent and I got a very good results, > Can you tell me what was my fault. > Thank you. > > ________________________________ > From: Zahra Talebi <talebi_z2011 at yahoo.com> > To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > Sent: Tue, June 28, 2011 10:06:59 AM > Subject: Re: [Wien] graphene > > thanks so much dear Martin, > I will use struct. and see the result. to get the same results as I got with > running the Siesta which worked with psodo potential. > thanks again > > > > ________________________________ > From: Martin Gmitra <martin.gmitra at gmail.com> > To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > Sent: Tue, June 28, 2011 9:57:12 AM > Subject: Re: [Wien] graphene > > 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 >> >> > _______________________________________________ > 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 > >
