[Wien] Virtual-crystal

[Peter Blaha]

Sure. I did not think too much in my answer. What I meant was :
use VCA for neighboring atoms in the periodic table,

Am 22.08.2012 08:15, schrieb 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
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------