[Wien] DFT+U method

[tran at theochem.tuwien.ac.at]

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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