Dear Professor Peter Blaha,
Thank you very much for suggestions! I will follow your suggestion and let
you know.
Regards
Sandeep
On Fri, Sep 28, 2018 at 10:40 PM sandeep Kumar
wrote:
> Dear Professor Peter Blaha and WIEN2k Users,
>
> I am working on the electronic structure of NaCaPO4 but
This core leakage is probably a bit large, even with core superposition
(.lcore)
a) Are you sure that the calculations with E-cut -10 are more expensive
??? The increase should be marginal.
b) Try what happens when O and P spheres are of the same size (reduce O
and increase P) or even swap
Dear Professor Peter Blaha and WIEN2k Users,
I am working on the electronic structure of NaCaPO4 but I am confused
about RMT and RKMAX for this structure. Actually, the RMT value of P is
small (1.32 a.u.). When I take cut-off energy -6.0 to 9.0 Ry, I got these
warning:
:WARNING: 0.051 P
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