case.indm and inorb are not so much of a problem. Simply put for every
Cu atom (look into your supercell struct file AFTER all
symmetries/equivalent atoms has been found) the corresponding lines.
More complicated is to build the proper supercell struct file. CuO has
an AFM structure and this
Hi all
I want to perform supercell calculation with DFT+U. I build supercell of
CuO and doped it with Y. I need to arrange case.indm and case.inorb file.
How i can arrange them?
As you know that Cu has d orbital and also Y has d orbital. ı build 2*1*2
supercell.
thanks in advance
--
Doc Dr.
Dear Experts,
I am calculating on magnetic properties such as MAE of Sm-Fe system with
version Wien2k - 19.1 I think my SOC calculations are correct that before
adding U value. Because adding U=1eV, MAE value decreased between 14meV to
-13meV and U value increases MAE value linearly
Thank you very much for your detailed reply.
Best!
ke
> -原始邮件-
> 发件人: t...@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"
> 抄送:
> 主题: Re: [Wien] DFT+U method
>
> U and J are treated independently (in t
list for WIEN2k users
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
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"
> 抄送:
> 主题: Re: [Wien] DFT+U method
>
> Hi,
>
> The two settings are not equivalent, b
e SIC method?"
FT
On Thursday 2019-08-29 08:57, 杨柯 wrote:
Date: Thu, 29 Aug 2019 08:57:42
From: 杨柯
Reply-To: A Mailing list for WIEN2k users
To: wien
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 h
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
Dear all,
I am very new to LDA+U calculation. I set up my calculation by following
the UG manual . I ran the single point calculation successfully . But I do
not know how to check whether the U-J value applied correctly or not .
Where can I find the information about the respective atomic sites
Check case.outputorb[up/dn]. It looks like they are written there based
on a previous post [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06463.html
].
Your BiFeReO6.inorb file looks problematic. It is important how you set
natorb [
Hi, I checked the case.outputorb[up/dn]. files . But it is giving zero
every where . I did not understand whether it has done correctly or not .
Kindly help me or give me some direction where to look . Here I am
attaching the case.outputorb[up/dn] files.
On Fri, Aug 28, 2015 at 9:33 AM, Paresh
Thanks for the reply . Here I am only interested in putting U values on *atom
9 and atom 10 *. By mistake I just put natorb =2 instead of 4 . I was
just pretending the *11th and 12th* atom to fall under LDA+U along with the
above two atom by setting it to zero .Hence it is ok if it is doing only
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