[Wien] RMT

[tran at theochem.tuwien.ac.at]

Hi,

In general, the more the basis set (RMT_min*K_max) is large, the more the
results should be independent of the RMT. But in any case it is strongly
recommended to compare results only when they were obtained with same
parameters (e.g, RMT).

For you case, you can use either the original RMT for the relaxed
structure or the new RMT for the unrelaxed structure.

On Tue, 15 Oct 2013, Salman Zarrini wrote:

>
> Dear Wien2k user,
>
> I would be appreciated if anybody could answer two below questions concerning 
> to the muffin-tin radius(RMT):
>
> 1. The RMT should be usually reduced for some percent in surface 
> relaxation(MSR1a) as we know, however, for a correct comparison of some 
> physical properties(surface energy, work function...) between a relaxed and 
> unrelaxed surface(to see the relaxation effects), if a new scf should be 
> again done for the relaxed one with original RMT?
>
> 2. I was wonering if the physical properties (surface energy ...) of two 
> different surfaces of a solid, let say Ni3B(110) and Ni3B(101), are 
> comparable if different RMT have been used in their calculation?
>
> Best regards,
>
> Salman
>
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