[Wien] problem with DOS calculations

[David Tompsett]

Dear Fhokrul,

With only one k-point you should only have a discrete set of energies. 
Therefore I think the DOS would be a set of delta functions. Your energy 
resolution in case.int is unlikely to capture them.

Best,
David.

Md. Fhokrul Islam wrote:
> Dear Wien2k users,
>
>     I am trying to calculate DOS for a surface supercell but I am not 
> sure why case.dos1evup file
> shows only zeros in the columns for density of states. I have 
> calculated DOS many times before
> without any problem for bulk system. In my surface calculation I have 
> used MPI version of wien2k
> and have only one k-point. I have used the following steps as usual,
>
> x lapw2 -c -qtl -p -up
> x lapw2 -c -qtl -p -dn
>
> edited case.int file
>
> x tetra -up
> x tetra -dn
>
> I have tried different range of energies in case.int file but couldn't 
> make it work. I would appreciate
> if anyone can tell me how to solve this problem or whether there is a 
> problem in calculating DOS
> for only one k-point.
>
> Thanks,
> Fhokrul
>
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-- 
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/