[QE-users] on-site attraction in DFT+U

[Mpayami]

Dear Iurii,

Hi and thanks.

Bests,

Mahmoud 


----- Original Message -----
From: Iurii TIMROV via users (users at lists.quantum-espresso.org)
Date: 26/11/1401 13:43
To: Mpayami (mpayami at aeoi.org.ir), Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: Re: [QE-users] on-site attraction in DFT+U


> Is there a philosophy behind this change?


No, it was just overlooked, here is the fix: https://gitlab.com/QEF/q-e/-/merge_requests/2035/diffs


Iurii

--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users <users-bounces at lists.quantum-espresso.org> on behalf of Mpayami via users <users at lists.quantum-espresso.org>
Sent: Monday, February 13, 2023 8:20:15 PM
To: Quantum ESPRESSO users Forum
Subject:[QE-users] on-site attraction in DFT+U
 

Dear QE Developers,

Hi.
I noticed that in QE-6.4.1, it is possible to apply an on-site "attraction" (U<0) for Hubbard correction in DFT+U, but in QE-7.1, the code accepts only on-site "repulsion" (U>0). Is there a philosophy behind this change?
Thanks in advance.

Best regards,


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