[Wien] FW: Suggestions on min_lapw

[Laurence Marks]

Without the struct file I cannot say exactly, but almost certainly all
you have is a warning in lstart not an error, and as mentioned many
times on the list this can normally be ignored. Reduce the RMT to, for
instance, 2.4 and use clminter (please see the user guide).

On Mon, May 21, 2012 at 6:54 AM, Ghosh SUDDHASATTWA
<ssghosh at igcar.gov.in> wrote:
>
>
> Dear Dr. Marks,
>
> Thanks for the mail. This is what I am not able to accept this argument. The
> default value of RMT=2.5 (for a d-block and an f-element) is chosen by
> Wien2k itself. Even if I reduce to 2.00, it takes 2.50 only. Using RMT=2.50,
> I have got a very smooth variation of energy-volume (from -10% to +10%) and
> c/a vs energy (-10% to +10%). I cannot reduce the RMT as it has a problem in
> x lstart.
>
> How can I reduce the RMT below 2.50?
>
>
>
> Can you please suggest Sir
>
>
>
> Regards
>
> Suddhasattwa
>
>



-- 
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