[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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