[Wien] The self-interaction-correction still exists for U=0

[Fecher, Gerhard]

Dear A. Reggad
Me and all other people are obviously waiting for a clear question,
just "Why ?" is NOT a question someone is able to answer !

When I perform a GGA+U calculation on Fe with -orb and U and J set to Zero then the result (magnetic moment, energy, etc.)
is the same (within the numerical accuracy defined by the convergence criteria) 
as the result without the -orb that is purely GGA, and that is what one expects.

If you read the literature more carefully then you find that the self interaction cotrrection appears only in the fully localised double counting correction schemes 
but not in the arround mean field schemes.

If you have a different result then provide the details about what you did. 
Most probably your calculation is not converged or you compare some apples with pears.

What are the answers from your supervisor ?

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
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [jazairdz at gmail.com]
Gesendet: Montag, 19. Dezember 2016 18:58
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] The self-interaction-correction still exists for U=0

Hello again

I am wainting for an answer for my last question and I think Mr Novak is the most qualified to do that since he's whose implemented the approach LDA+U in the wien2k code.



--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie