<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>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 a special file let me know. <br>thank you. <br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font face="Tahoma" size="2"><hr size="1"><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> Mon, June 27, 2011 10:53:23 AM<br><b><span
style="font-weight: bold;">Subject:</span></b> Re: [Wien] graphene<br></font><br>
What is your k-sampling. Does it contain the k-point at which you expect the <br>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>> RELA<br>> 4.667625 8.084564 37.831246 90.000000 90.000000<br>> 90.000000<br>> <br>> ATOM
-1: X=0.50000000 Y=0.16665000 Z=0.00000000<br>> MULT= 2 ISPLIT= 8<br>> -1: X=0.50000000 Y=0.83335000 Z=0.00000000<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>> 0.0000000 0.0000000 1.0000000<br>> 1.0000000 0.0000000 0.0000000<br>> 8 NUMBER OF SYMMETRY OPERATIONS<br>> 1 0 0 0.00000000<br>> 0 1 0 0.00000000<br>> 0 0 1 0.00000000<br>> 1<br>> -1 0 0 0.00000000<br>> 0-1 0 0.00000000<br>> 0 0 1 0.00000000<br>> 2<br>> -1 0
0 0.00000000<br>> 0 1 0 0.00000000<br>> 0 0-1 0.00000000<br>> 3<br>> 1 0 0 0.00000000<br>> 0-1 0 0.00000000<br>> 0 0-1 0.00000000<br>> 4<br>> -1 0 0 0.00000000<br>> 0-1 0 0.00000000<br>> 0 0-1 0.00000000<br>> 5<br>> 1 0 0 0.00000000<br>> 0 1 0 0.00000000<br>> 0 0-1 0.00000000<br>> 6<br>> 1 0 0 0.00000000<br>> 0-1 0 0.00000000<br>> 0 0 1 0.00000000<br>> 7<br>> -1 0 0 0.00000000<br>> 0 1 0 0.00000000<br>> 0 0 1 0.00000000<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
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