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

2016-12-21 Thread 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

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

2016-12-19 Thread Fecher, Gerhard
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

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

2016-12-19 Thread 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

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

2016-12-16 Thread Abderrahmane Reggad
Thank you Prof Blaha for your answer I have found this textbook presented by your person ( textbook

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

2016-12-16 Thread 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

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

2016-12-16 Thread 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

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

2016-12-14 Thread 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