<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 Martin</DIV>
<DIV>Can you tell how can I calculate the results for two layer of graphit with Wien2k. I don`t know that how many position I have to write in my struct and which position.</DIV>
<DIV>thank you<BR></DIV>
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<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 4:47:38 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [Wien] graphene<BR></FONT><BR>Hi Zahra,<BR>I think it was because of the symmetry you have used (CXY instead of<BR>the hexagonal H).<BR>Best,<BR>Martin<BR><BR><BR>2011/6/28 Zahra Talebi <<A href="mailto:talebi_z2011@yahoo.com" ymailto="mailto:talebi_z2011@yahoo.com">talebi_z2011@yahoo.com</A>>:<BR>> 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>><BR>> ________________________________<BR>> From: Zahra Talebi <<A href="mailto:talebi_z2011@yahoo.com"
ymailto="mailto:talebi_z2011@yahoo.com">talebi_z2011@yahoo.com</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: Tue, June 28, 2011 10:06:59 AM<BR>> Subject: Re: [Wien] graphene<BR>><BR>> thanks so much dear Martin,<BR>> I will use struct. and see the result. to get the same results as I got with<BR>> running the Siesta which worked with psodo potential.<BR>> thanks again<BR>><BR>><BR>><BR>> ________________________________<BR>> From: Martin Gmitra <<A href="mailto:martin.gmitra@gmail.com" ymailto="mailto:martin.gmitra@gmail.com">martin.gmitra@gmail.com</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: Tue,
June 28, 2011 9:57:12 AM<BR>> Subject: Re: [Wien] graphene<BR>><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 href="mailto:talebi_z2011@yahoo.com" ymailto="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<BR>>> send<BR>>> a special
file let me know.<BR>>> thank you.<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<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 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>>><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>>> <A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR>>><BR>>><BR>>
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