[Wien] a question about lcore

[Peter Blaha]

In WIEN2k core states are considered as core only when they do not significantly
leak out of the atomic sphere. This is tested during initialization and a warning
is issued, which one should not neglect.

Thus we calculate the core density only inside the atomic sphere (and request that
it contains "all" core electrons). The "tail" charge of a WIEN2k core should be zero.

I admit, it is for long time on my agenda to extend the radial mesh a bit and get core
electron densities also beyond the atomic spheres. These densities would than be needed
to get superposed by a "dstart" step. It would release the requirement of having
no core-leakage (for small sheres) and to include deeper core states as semicore using
a local orbital.

Hong Jiang schrieb:
> 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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-- 

                                       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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