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

[Abderrahmane Reggad]

Thank you Dr Fecher for your reply

1- My question "why " is related to the fact normally DFT+U method with
U=J=0 leads to the DFT method but for me despite the trying to control the
convergence I got a little difference. I wanted to make sure that the fact
to make U=0 and J=0 would lead the make the Hubbard term and
Double-counting terms equal to zero.

2- My second question is to know if the SIC version of Anisimov is the same
FLL variant. According to your answer the SIC variant is a FLL type.

Best regards



-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Montag, 19. Dezember 2016 18:58
An: wien@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


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Abderrahmane Reggad]

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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Abderrahmane Reggad]

Thank you Prof Blaha for your answer

I have found this textbook presented by your person ( textbook

 ).

Now I want to know the following:

- The Self interaction Correction *SIC* variant is the same the Full
Localized Limit FLL variant ?

- When putting U=0 and J=0 ? I have found a result different from the LDA
method

GGA ---> magnetic ground state = non magnetic

GGA+U (U+J=0 ) > magnetic groud state = antiferromagnetic state with
little difference with non magnetic state.

Why ?

Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Peter Blaha]

Did you check out:

the Usersguide (and the references mentioned)

the "textbook" sites about LDA+U by P.Novak on wien2k.at

Am 16.12.2016 um 18:17 schrieb Abderrahmane Reggad:

Hello again

Now, to answer my question I need from the wien2k developpers to
 provide us the Hamiltonian of the LDA+U(SIC) introduced by Anisimov and
implemented in the wien code.

Best regards

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




___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Abderrahmane Reggad]

Hello again

Now, to answer my question I need from the wien2k developpers to  provide
us the Hamiltonian of the LDA+U(SIC) introduced by Anisimov and implemented
in the wien code.

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Abderrahmane Reggad]

Dear wien users

I have some queries about the LDA+U method of Anisimov

1- Is the SIC  version of LDA+U method  the only one put by Anisimov  ?
because there are many works of Anisimov where there is no indication for
the version of LDA+U method.

2- If we put U=0 , the self-interaction correction still exists

For me , I believe it still exists but I need confirmation

3 - Self-interacation correction is made for correlation or exchange
intercation ?

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html