<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 Martin <br>I used the struct that you had sent and I got a very good results,<br>Can you tell me what was my fault. <br>Thank you.<br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Zahra Talebi <talebi_z2011@yahoo.com><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 10:06:59 AM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] graphene<br></font><br>
<meta http-equiv="x-dns-prefetch-control" content="off"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div>thanks so much dear Martin,<br>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.<br>thanks again<br><br><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> Martin Gmitra <martin.gmitra@gmail.com><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 9:57:12 AM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] graphene<br></font><br>
Hi Zahra,<br><br>The following structure file worked fine for me with a zero gap up to<br>the numerical<br>precision of 1 micro eV having 33x33 K-points in the irreducible wedge.<br><br>Martin<br><br><br>--------------------------------------------------------------------------------------------------------<br><br>graphene<br>H LATTICE,NONEQUIV.ATOMS: 1 183 P6mm<br> RELA<br> 4.647806 4.647806 37.794538 90.000000 90.000000120.000000<br>ATOM -1: X=0.33333333 Y=0.66666666 Z=0.00000000<br> MULT= 2 ISPLIT= 4<br> -1: X=0.66666666 Y=0.33333333 Z=0.00000000<br>C NPT= 781 R0=0.00010000 RMT= 1.33 Z: 6.0<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 0 NUMBER OF SYMMETRY OPERATIONS<br><br>--------------------------------------------------------------------------------------------------------<br><br><br>2011/6/28 Zahra Talebi <<a rel="nofollow" ymailto="mailto:talebi_z2011@yahoo.com" target="_blank" href="mailto:talebi_z2011@yahoo.com">talebi_z2011@yahoo.com</a>>:<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>> thank you.<br>><br>> ________________________________<br>> From: Robert Laskowski <<a rel="nofollow" ymailto="mailto:rolask@theochem.tuwien.ac.at" target="_blank"
href="mailto:rolask@theochem.tuwien.ac.at">rolask@theochem.tuwien.ac.at</a>><br>> To: A Mailing list for WIEN2k users <<a rel="nofollow" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="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 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 Fax +43 1 58801 15698<br>> _______________________________________________<br>> Wien mailing list<br>> <a rel="nofollow" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><span><span>>
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