Dear Prof. Marks<div>Thanks a lot for extending a valuable suggestion. It works. I tested it for 10 Aungstrom. However in the band structure of graphene the v. band and c band touch at K point about 10 eV below EF and at EF band gap of about 0.5 eV is obtained. I suppose by changing the value of 'c' , a suitable value of 'c' may be obtained to give realistic electron energy bands for single layer graphene? Should I go ahead as proposed above or take some other measure?</div>
<div>Another problem is how to proceed for the case of bi-layer graphene and intercalated graphene?</div><div>Your suggestions will prove to be of great value to us. Awaiting your reply & with kind regards.</div><div>
Sincerely Yours</div><div>Dr. K.S. Sharma</div><div>The IIS University, Jaipur (India)</div><div><<a href="mailto:sharma.krishnaswaroop@gmail.com">sharma.krishnaswaroop@gmail.com</a>></div><div>.<br><br><div class="gmail_quote">
On Tue, Jan 22, 2013 at 8:11 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
You have to make c large enough to represent an isolated layer. Wien2k and most (not all) DFT codes are periodic in 3D. Perhaps c=8 Angstroms is OK..<div class="HOEnZb"><div class="h5"><br><br><div class="gmail_quote">On Tue, Jan 22, 2013 at 8:35 AM, Krisna Swaroop Sharma <span dir="ltr"><<a href="mailto:sharma.krishnaswaroop@gmail.com" target="_blank">sharma.krishnaswaroop@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
Dear Peter Blaha and WIEN users
<div>I was trying to solve the problem of electronic structure of 'Graphene' using WIEN 2K. For this purpose I provide a=b=1.42A, c=0, angles alpha=90, beta=90, gamma=120 and space group 191 (P6mmm), so as to obtain StructGen for graphine, but the software
does not accept c=0 and it automatically makes c=1.42A, which is not true for graphene. Though it works well for graphite when value of c is given. Can any body help me how to use WIEN 2K for 2-dimensional and 1-dimensional problems.</div>
<div>Expecting an early help & with kind regards in anticipation.</div>
<div>K.S. Sharma</div>
<div>The IIS University, Jaipur, India</div>
<div><<a href="mailto:sharma.krishnaswaroop@gmail.com" target="_blank">sharma.krishnaswaroop@gmail.com</a>></div>
<div><br>
</div>
</div>
</blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi
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