[Wien] a question about lcore
Hong Jiang
jiang at fhi-berlin.mpg.de
Mon Jun 29 08:46:31 CEST 2009
Dear Prof. Blaha and wien2k users,
I am trying to understand how core states are treated in "lcore".
According to Prof. D. Singh's LAPW book, core states in LAPW are often
treated in such a way so that the contributions of core tails outside
the MT sphere are also approximated accounted for by approximating the
spherical potential outside the MT sphere by a smooth continuation of
that in the sphere. In that case, core states will also have some
contributions to the interstitial densities. I noticed, however, that in
wien2k, "lcore" has only the output of spherical densities. Could you
tell me how core states treated in "lcore"? In particular, how does it
treat the tails of core wave functions outside the MT spheres?
Thank you very much in advance!
Hong
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