[Wien] Charged F-Center with Watson R-Wat Q-Wat

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Apr 10 17:17:16 CEST 2013

No, it is not possible. All what case.inst (and lstart) does is 
providing a STARTING density for the scf cycle.

Whether you use an o2- ionic density as start or a neutral O may 
influence the number of scf cycles, but should not have any other effect.

On 04/10/2013 04:33 PM, Saeid Jalali wrote:
> Dear WIEN2k group,
> We would like to create a charged vacancy to simulate a charged F-center
> (not background charge) in our structure file. We are not sure whether
> we can do it by introducing a Watson sphere with radius R-Wat and
>   charge Q-Wat in case.inst.
> We do not know whether it is possible to refer to this sphere and for
> example plot the DOS for it. Can we define the charged vacancy in the
> structure file? If, yes, what will be the atomic number? If, no, is
> there any other tricks to do it?
> Any idea in this respect will be highly appreciated.
> Sincerely yours,
> S. Jalali
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.   :+98-0311-793 2435
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> <mailto:sjalali at sci.ui.ac.ir>
>                            :sjalali at mailaps.org <mailto:sjalali at mailaps.org>
>                            :saeid.jalali.asadabadi at gmail.com
> <mailto:saeid.jalali.asadabadi at gmail.com>
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> <mailto:s_jalali_a at yahoo.com>
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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: 

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