[Wien] [SPAM?] uranium RMT radius problem

[Stefaan Cottenier]

This leakage is due to 5d states at about -7.5 Ry. Treat them as valence 
states rather than core states (= use -8.0 Ry rather than -6.0 Ry in 
lstart), and the leakage will be almost zero even for Rmt=2.5.

The small price to pay is that this adds 10 electrons per U atom, which 
somewhat increases the computation time.

Stefaan

saeid pourmasoud wrote:
> Dear all
> 
> I am working on an uranium based compound using the latest version of 
> the wien2k code.
> 
> In the “How to select RMT radii” section of the FAQ, it is recommended 
> that, “For actinides,... don't use radii larger than about 3.0 a.u., 
> even when space allows.”.
> 
> However, in the Phy. Rev B *70, *134506 paper, for the RMT radius of 
> uranium 3.2 a.u. was used, which is larger than the above recommended 
> value.
> 
> We also in agreement with the above paper have found that the charge 
> leakage after running lstatrt could be reduced, if the larger value of 
> 3.2 a.u. was used for the RMT.
> 
> Would you please help us to figure out whether we can use a larger value 
> than 3 a.u. at all in contrast to the above recommendation or we should 
> take the leakage as the physical criterion into account?
> 
> leakage for RMT=3.2 a.u  is 0.000067
> 
> leakage for RMT=3 a.u is 0.000190
> 
>  Best regards,
> 
> S. Pourmasoud.
> 
> 
> 
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Stefaan Cottenier
Center for Molecular Modeling
Ghent University
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Belgium

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