[Wien] How to get the radius to contain the valence electron charge

[Peter Blaha]

You cannot do this with standard WIEN2k.

However, the necessary code changes are rather trivial. One can expand the
planewave-representation of the charge density (clmval) from the center
of the corresponding atoms using a besselfunction-expansion.
Check some math-book.

Such an expansion is actually in the code in lapw0.F, where the plane-wave
coulomb-potential is expanded exactly for R=Rmt. You would need to plugin
the density (instead of V) and do it on a radial mesh (for r > RMT). Then use
the integration subroutine "charge" to integrate until you get the desired
charge.

lu wei schrieb:
> Dear all;
>      Wishing everyone happy new year!
>      In paper (PRL, 75, 172108), it  referred that  the radius Ri is 
> chosen so than the sphere centered at atom i in a crystal contains 
> exactly the valence electronic charge Zi. They said that after the 
> standard total energy calculation within DFT, this radius can be 
> decided. I want to ask if I can calculate this value within wien2k and 
> how to get the radius using wien2k. 
>      Thank you very much for your help.
>  
> Best Wishes,
>   
> 
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-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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