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..<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>
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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>
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</blockquote></div><br><br clear="all"><div><br></div>-- <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