[QE-users] using occupation matricx in DFT+U

[Mahmoud Payami Shabestari]

Dear Matteo,



Hi again.

In fact "pw.x" reproduces correctly what I expected, and the second scf 
ended just doing 2 iterations, as I expected. So, I got the answer.

The problem was that for the second scf I used "thermo_pw.x" (instead of 
"pw.x"), and this code DOES_NOT_READ the density from saved file and 
ONLY_READS wfcs from the saved files.

Thank you again.



Bests,

Mahmoud









From: Mahmoud Payami Shabestari via users <users at lists.quantum-espresso.org>
To: "Matteo Cococcioni" <matteo.cococcioni at unipv.it>, "Quantum ESPRESSO 
users Forum" <users at lists.quantum-espresso.org>
Date: Tue, 13 Dec 2022 14:54:45 +0330
Subject: Re: [QE-users] using occupation matricx in DFT+U


Dear Matteo,


Hi.
Thank you for your reply.
In fact, when I start a new scf, but using "startingpot='file'"  & 
"startingwfc='file', and in addition "occupation='fixed'", then the starting 
point of new scf should be the last step of the previous scf. Isn't it? But 
I did not get that, and so I switeched off all "starting_ns_eigenvalue" to 
be sure if they affect the result, but did not succeed.
To summarize, I expect to get the result when I would "restart" a clean end 
of scf when I feed the scf the values of "startingpot", "startingwfc", and 
"scf occupation matrix".
Please correct me if I am not correct.


Bests,
Mahmoud






Dear Mahmoud 


the occupations are written on disk at the end of the self-consistent cycle 
of a DFT+U calculation (you need a finite U at least).
if you restart a DFT+U calculation from a previous one, reading the 
potential that was saved,
the code will automatically read also the occupations. I don't think you can 
read only the occupations at the moment, although it would not be hard to 
implement.


Best regards,


Matteo




 
Il giorno mar 13 dic 2022 alle ore 09:56 Mahmoud Payami Shabestari via users 
<users at lists.quantum-espresso.org> ha scritto:
Dear All,


Hi.
For starting an scf run in DFT+U, how can I input the selfconsistent 
occupation matrix of a previous run? That is, how can I save a 
selfconsistent occupation matrix in a first run, and how can I input that to 
a second scf run?
Any comments is highly appreciated.


Best regards,
Mahmoud Payami


NSTRI, AEOI, Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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Matteo Cococcioni
Department of Physics
University of Pavia
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