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 <kyan...@fudan.edu.cn>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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: t...@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@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 <kyan...@fudan.edu.cn>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien <wien@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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
