[Wien] DFT+U method

[杨柯]

Thank you very much for your detailed reply.

Best!
ke

> -----原始邮件-----
> 发件人: tran at theochem.tuwien.ac.at
> 发送时间: 2019-08-29 15:48:55 (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
> 
> U and J are treated independently (in the code there exists
> no variable Ueff=U-J). It is only in case.inorb that you can
> choose Ueff=U-J by setting J=0.
> 
> On Thursday 2019-08-29 09:39, 杨柯 wrote:
> 
> >Date: Thu, 29 Aug 2019 09:39:37
> >From: 杨柯 <kyang15 at fudan.edu.cn>
> >Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >Subject: Re: [Wien] DFT+U method
> >
> > 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 
> >>>
> >
> >
> >
> >
> >
> >
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