[Wien] Self Interaction Correction (SIC)

[Peter Blaha]

You may have to contact Pavel Novak directly. Maybe he has still the SIC 
code for the core electrons.

(I assume you refer to Hyperfine fields ? What I remember, the good 
results of this paper did notz transfer to other elements/compounds).


Am 17.11.2020 um 18:50 schrieb Tran, Fabien:
>
> ​Hi,
>
> None of these two SIC methods​ is implemented in WIEN2k, and neither 
> for core nor valence electrons.
>
> For the core electrons, there is currently no other methods 
> besides LDA, GGA and mBJ.
>
> For which purpose do you need SIC for core electrons?
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> Wanderson Lobato Ferreira <wlferreira at usp.br>
> *Sent:* Tuesday, November 17, 2020 5:49 PM
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] Self Interaction Correction (SIC)
> Dear users, how to apply the SIC of Lundin and Eriksson (LE-SIC) or of 
> Perdew and Zunger (PZ-SIC) to the core states.
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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