You probably have to look at the "Occupation Matrix Calculation Steps"
and "DFT+SO+U Calculation Steps", then come up with a combined set of steps.
Occupation Matrix Calculation Steps
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18895.html
https://www.mail-archive.com/wien
let me know how the rows
> in case.dmat are labled??
>
>
> Thank you very much for your time
>
> Jayangani
>
>
> *From:* Wien on behalf of
> t...@theochem.tuwien.ac.at
> *Sent:* Friday, July
Thank you sir. Now it is clear, I didn't thought about the imaginary part at
the first sight!
From: Wien on behalf of Peter Blaha
Sent: Tuesday, July 30, 2019 11:47:36 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] how to control occupancy m
tuwien.ac.at
*Sent:* Friday, July 26, 2019 6:06:05 AM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] how to control occupancy matrix
Hi,
The steps are:
1) Edit the files case.dmatup and case.dmatdn and manually
change the occupation. To understand the format of case.dmatup/dn,
you
okay for me. But can someone please let me know how the rows in
> case.dmat are labled??
>
>
> Thank you very much for your time
>
> Jayangani
>
> --
> *From:* Wien on behalf of
> t...@theochem.tuwien.ac.at
> *Sent:* Friday, July 26,
m.tuwien.ac.at
Sent: Friday, July 26, 2019 6:06:05 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] how to control occupancy matrix
Hi,
The steps are:
1) Edit the files case.dmatup and case.dmatdn and manually
change the occupation. To understand the format of case.dmatup/dn,
you have
for WIEN2k users
Subject: Re: [Wien] how to control occupancy matrix
Hi,
The steps are:
1) Edit the files case.dmatup and case.dmatdn and manually
change the occupation. To understand the format of case.dmatup/dn,
you have to look at how these files are read in
$WIENROOT/SRC_orb/init.f (search
F. Tran
On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote:
Date: Fri, 26 Jul 2019 13:35:23
From: "Ranasinghe, Jayangani"
Reply-To: A Mailing list for WIEN2k users
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] how to control occupancy matrix
Dear wien2k comm
Dear wien2k community
What is the procedure to control the occupancy matrix in Wien2k to tackle the
meta-stable states of f-electron system?
Thank you
Jayangani
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