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 <[email protected]> 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 <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110628/c3f3c330/attachment.htm>
