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

[Mahmoud Payami Shabestari]

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
--------------------------------------------------------


_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users




--
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221213/244c8d29/attachment.html>