[Wien] Virtual-crystal

[Fecher, Gerhard]

Does it "realy" work for atoms from different rows as in the Sr-La example,
the total energies should be completely different because of the larger number of "core" electrons
I guess the result is not Sr-La but Sr-Y (or Sr - 1/2 Zr, etc. as the kind of atom is not distinguished).

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Mittwoch, 22. August 2012 07:40
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Virtual-crystal

When you increase Z of an atom (with MULT=1) by x, increase also
NE in case.in2 by x.

Remember: VCA works only for "non-active" electrons in the valence band
(like Sr2+/La3+), but not for active ones (like O/F)

Am 22.08.2012 06:09, schrieb Jihoon Park:
> Dear Users,
>
>
> I am trying to perform a calculation using "virtual-crystal" method.
> I have found the way to do this and it is as below.
>
> - run through inil_lapw using default atomic numbers
> - edit nuclear charges in case.struct
> - edit corresponding occupancies in case.inst
> - edit the total number of electrons in case.in2
> - run SCF circle
>
>
> But I do not understand a few things.
>
> First, I do not know how I should change the occupation number. I have looked up the manual, but still confused.
> Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like "1.0, 2.0, 3.0 and so on..."
>
> Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2?
> For example, if the current # of electrons is 25, should I put the # of electrons as 26?
>
>
> All my best,
> Jihoon Park
>

--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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