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

[Krisna Swaroop Sharma]

Dear Prof. Marks
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?
Another problem is how to proceed for the case of bi-layer graphene and
intercalated graphene?
Your suggestions will prove to be of great value to us. Awaiting your reply
& with kind regards.
Sincerely Yours
Dr. K.S. Sharma
The IIS University, Jaipur (India)
<sharma.krishnaswaroop at gmail.com>
.

On Tue, Jan 22, 2013 at 8:11 PM, Laurence Marks <L-marks at northwestern.edu>wrote:

> 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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