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
To: "Matteo Cococcioni" , "Quantum ESPRESSO
users Forum"
Date: Tue, 13 Dec 2022 14:54:45 +0330
Subject
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
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
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
