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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