[Wien] Avoid leak out of MT sphere with lower RMT values???

[Stefaan Cottenier]

> It is known and essential to keep RMTs constant within a series of
> calculations. In the present case, I am doing mBJ calculations
> (optimized structures from CASTEP) for AB2 type compound with set of
> pressures ranging from 0 to 100 GPa,  and my A-B
> distance decreasing drastically. How can I avoid RMT problem???
>
> The other thing is, how to avoid leak out of MT sphere with lower RMT
> values???

Take your smallest volume (highest pressure), and let setrmt_lapw 
determine the RMTs for that volume. Keep those for all other volumes. If 
you have core leakage, inspect in case.outputst whether you can take 
some high-lying core states as valence states instead (these are the 
ones that are responsible for the leakage, and if they become valence 
states their leakage does not matter any longer).

wien2k can to some extent cope with moderate core leakage (search the 
usersguide for the meaning of .lcore ).

> Please suggest me some references for choosing RMT's from lower mass to
> higher mass.

setrmt_lapw does this for you. Some of the rules it uses, are described 
in the FAQ : http://www.wien2k.at/reg_user/faq/rmt.html

A paper that describes a wien2k example (including technical details) 
where the pressure is even three orders of magnitude larger (100 TPa) 
can be found at http://dx.doi.org/10.1016/j.epsl.2011.09.045 .

Stefaan

>
> Thanks in advance..
>
> with regards
> S. Appalakondaiah
>
>
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