[Wien] Regarding use of WIEN 2K for two dimensional problems

[Laurence Marks]

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..

On Tue, Jan 22, 2013 at 8:35 AM, Krisna Swaroop Sharma <
sharma.krishnaswaroop at gmail.com> wrote:

>  Dear Peter Blaha and WIEN users
> 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.
> Expecting an early help & with kind regards in anticipation.
> K.S. Sharma
> The IIS University, Jaipur, India
> <sharma.krishnaswaroop at gmail.com>
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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