[Wien] Ru Valance Bnd width.

[sudhir kumar]

Dear wien users,
Can any one help me.
I am working on the Ru/RuO2 surface problem.
> i am able to converge the scf for ru bulk by increasing the energy span
> in ru.klist.  i also increased the the value of RMT*RMAX=9.5 and Gmax =20.
> The problem is remains there that the valance band width so small.
> I think one has to do APW+LO calculation.
> could you pl. help me to well out from the problem!
>thanks in advance.
> kumar,
>
> sudhir
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130811/a5b952b1/attachment.htm>