[QE-users] Best Hubbard occupation on the fly

[Mpayami]

Dear QE Community,

Hi.
I resolved the problem that gave rise to this question.
Now there is no problem in this respect.
Thanks.


Mahmoud Payami
NSTRI, AEOI
Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
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----- Original Message -----
From: Mpayami via users (users at lists.quantum-espresso.org)
Date: 19/10/1402 07:29
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: [QE-users] Best Hubbard occupation on the fly


Dear QE Community,

Hello.
I am interested to know how can one find the best Hubbard occupations (or the best in a given model subspace ) in DFT+U on the fly?
The question arises from the fact that in an AIMD run which the system stays on BO-PES, within a DFT+U an update to occupation matrices is needed at each time-step. 
Any comments is highly appreciated.

Best regards, and
BEST WISHES in this NEW YEAR


Mahmoud Payami
NSTRI, AEOI
Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
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