<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV>hi dear Robert, </DIV>
<DIV>I think I don`t have problem in k-points. </DIV>
<DIV>one of our friends sent a struct to me which solved my problem. </DIV>
<DIV>thanks for your help too<BR></DIV>
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<B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Robert Laskowski <rolask@theochem.tuwien.ac.at><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Tue, June 28, 2011 10:58:08 AM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [Wien] graphene<BR></FONT><BR>I mean that if the VBM and CBM occurs at GAMMA and you do not have this point <BR>in your k-list, you won't get the right gap in your case zero.<BR><BR>regards<BR><BR>On Tuesday 28 June 2011 06:52:30 Zahra Talebi wrote:<BR>> dear Robert I am a new user,<BR>> I think I cannot understand your question.<BR>> In fact I have to have no gap because graphene is a zero gap.<BR>> I know that I gave 1000 points for the k-points. If I have to copy and send<BR>> a special file let me know.<BR>> <BR>> thank you.<BR>> <BR>> <BR>>
<BR>> <BR>> ________________________________<BR>> From: Robert Laskowski <<A href="mailto:rolask@theochem.tuwien.ac.at" ymailto="mailto:rolask@theochem.tuwien.ac.at">rolask@theochem.tuwien.ac.at</A>><BR>> To: A Mailing list for WIEN2k users <<A href="mailto:wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>><BR>> Sent: Mon, June 27, 2011 10:53:23 AM<BR>> Subject: Re: [Wien] graphene<BR>> <BR>> What is your k-sampling. Does it contain the k-point at which you expect<BR>> the gap?<BR>> <BR>> regards<BR>> <BR>> Robert Laskowski<BR>> <BR>> On Monday 27 June 2011 07:19:53 Zahra Talebi wrote:<BR>> > hi every body,<BR>> > I am running wien version 2009 on a machine of type yyy with<BR>> > operating system linux redhat, fortran compiler ifort and math libraries<BR>> > mkl. I am working on graphene, with wien2k.
before this I did worked with<BR>> > siesta which worked with psodo potential and I got the exact results. but<BR>> > by Wien I have some problems in my results. Graphene have zero gap but<BR>> > Wien results doesn`t show it. Can any body helps me.<BR>> > <BR>> > I am using this struct<BR>> > graphene<BR>> > CXY LATTICE,NONEQUIV.ATOMS: 1 65 Cmmm<BR>> > <BR>> > RELA<BR>> > <BR>> > 4.667625 8.084564 37.831246 90.000000 90.000000<BR>> > <BR>> > 90.000000<BR>> > <BR>> > ATOM -1: X=0.50000000 Y=0.16665000 Z=0.00000000<BR>> > <BR>> > MULT= 2 ISPLIT= 8<BR>> > <BR>> > -1: X=0.50000000 Y=0.83335000 Z=0.00000000<BR>> > <BR>> > C 1
NPT= 781 R0=0.00010000 RMT= 1.3100 Z: 6.0<BR>> > LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000<BR>> > <BR>> > 0.0000000 0.0000000 1.0000000<BR>> > 1.0000000 0.0000000 0.0000000<BR>> > <BR>> > 8 NUMBER OF SYMMETRY OPERATIONS<BR>> > <BR>> > 1 0 0 0.00000000<BR>> > 0 1 0 0.00000000<BR>> > 0 0 1 0.00000000<BR>> > <BR>> > 1<BR>> > <BR>> > -1 0 0 0.00000000<BR>> > <BR>> > 0-1 0 0.00000000<BR>> > 0 0 1 0.00000000<BR>> > <BR>> > 2<BR>> > <BR>> > -1 0 0 0.00000000<BR>>
> <BR>> > 0 1 0 0.00000000<BR>> > 0 0-1 0.00000000<BR>> > <BR>> > 3<BR>> > <BR>> > 1 0 0 0.00000000<BR>> > 0-1 0 0.00000000<BR>> > 0 0-1 0.00000000<BR>> > <BR>> > 4<BR>> > <BR>> > -1 0 0 0.00000000<BR>> > <BR>> > 0-1 0 0.00000000<BR>> > 0 0-1 0.00000000<BR>> > <BR>> > 5<BR>> > <BR>> > 1 0 0 0.00000000<BR>> > 0 1 0 0.00000000<BR>> > 0 0-1 0.00000000<BR>> > <BR>> > 6<BR>> > <BR>> > 1 0 0 0.00000000<BR>> > 0-1 0 0.00000000<BR>> > 0 0 1 0.00000000<BR>> > <BR>> > 7<BR>> > <BR>> > -1 0 0 0.00000000<BR>> >
<BR>> > 0 1 0 0.00000000<BR>> > 0 0 1 0.00000000<BR>> > <BR>> > 8<BR><BR>-- <BR>Dr Robert Laskowski<BR>Vienna University of Technology, Institute of Materials Chemistry, <BR>Getreidemarkt 9/165-TC, A-1060 Vienna, Austria<BR>tel. +43 1 58801 15675 Fax +43 1 58801 15698<BR>_______________________________________________<BR>Wien mailing list<BR><A href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A><BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></DIV></DIV></div></body></html>