[Wien] how to control occupancy matrix

[Ranasinghe, Jayangani]

Dear Dr. Tran and Dr.Gavin Abo


Thank you for your responses. I will try through those and let you know any difficulties.


Thank you

Jayangani






________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>
Sent: Friday, July 26, 2019 6:06:05 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
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 for the read(ifile) statements).

2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and
case.vorbdn.

3) Do a calculation with the option -orbc:
runsp_lapw -orbc ...
This calculation will force the system to have the chosen occupation.

4) Save the calculation with save_lapw

5) Do the final calculation with -orb:
runsp_lapw -orb ...

F. Tran

On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote:

>Date: Fri, 26 Jul 2019 13:35:23
>From: "Ranasinghe, Jayangani" <jir520 at mail.usask.ca>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] how to control occupancy matrix
>
>
>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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