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
en.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
Laboratoi
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
Thank you Prof Blaha for your answer
I have found this textbook presented by your person ( textbook
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
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
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
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