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

[tran at theochem.tuwien.ac.at]

Hi,

during initialization, choose a lower (more negative) core-valence energy
separation such that, eventually, more states will be treated as valence
states. The standard value is -6 Ry, but you can go down to -12 Ry.

F. Tran

On Fri, 14 Feb 2014, Kondaiah Samudrala wrote:

> Dear all,
> 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???
> 
> Please suggest me some references for choosing RMT's from lower mass to higher mass.
> 
> Thanks in advance..
> 
> with regards
> S. Appalakondaiah
> 
>