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
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
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