[Wien] DFT+U method

[杨柯]

Thank you very much for your reply.

I'm very sorry that my question wse not clear.

My question is that when the SIC method was used,
Does it mean the software is not going to calculate U and J independently?
It's defined by a variable called Ueff instead.

I think the paper you recommended should answer this question.

Best!
ke

> -----原始邮件-----
> 发件人: tran at theochem.tuwien.ac.at
> 发送时间: 2019-08-29 15:16:36 (星期四)
> 收件人: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> 抄送: 
> 主题: Re: [Wien] DFT+U method
> 
> Hi,
> 
> The two settings are not equivalent, but should give quite similar
> depending on the case. There is short discussion on that in Sec. III of
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103
> 
> I don't understand your question
> "Is the J value does not work when I use the SIC method?"
> 
> FT
> 
> On Thursday 2019-08-29 08:57, 杨柯 wrote:
> 
> >Date: Thu, 29 Aug 2019 08:57:42
> >From: 杨柯 <kyang15 at fudan.edu.cn>
> >Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >To: wien <wien at zeus.theochem.tuwien.ac.at>
> >Subject: [Wien] DFT+U method
> >
> >
> >Dear Experts,
> >
> >  I'm testing the DFT+U part right now. I'm a little confused here and hoping one of you could help me out.
> >
> >The ORB part of Wien2K-Usersguide has a detailed description of the three different methods of LDA+U.
> >
> >The effective U approach (SIC) is recommended.
> >
> >The following is an example of the case.inorb file.
> >
> >---------------- top of file: case.inorb --------------------
> >
> >1 1 0 nmod, natorb, ipr
> >
> >PRATT,1.0 mixmod, amix
> >
> >1 1 2 iatom nlorb, lorb
> >
> >1 nsic (LDA+U(SIC) used)
> >
> >0.52 0.0 U J
> >
> >---------------- bottom of file: --------------------
> >
> >In this case, the U=0.52 Ry, J=0.0 Ry with Ueff= 0.52 Ry.
> >
> >if I use U=0.72 Ry, J=0.2 Ry with Ueff= 0.52 Ry.
> >
> >Those two settings are the same or not.
> >
> >Is the J value does not work when I use the SIC method?
> >
> >Thank you in advance.
> >
> >--
> >
> >Yours sincerely,
> >
> >Ke Yang 
> >