[QE-users] Is there any list for DFT+U functions availability?

[Iurii TIMROV]

Dear Kefan Chen,


> So I'm wondering if there's any list showing current supported functions of DFT+U so that I do not need to try everything one by one.


There is no list. It works with local and semi-local functionals (LDA and GGA). MetaGGA is no supported.


> Or is there any future plan about implementing these functions?


Which ones are you referring to? I am not aware if anyone is working or planning to work on the extension of DFT+U to metaGGA functionals in Quantum ESPRESSO.


HTH


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 Kefan Chen <kefanc at nevada.unr.edu>
Sent: Saturday, May 6, 2023 2:43:38 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Is there any list for DFT+U functions availability?

Hi there,

I'm now trying different DFT+U schemes for my simulation system, such as DFT+U+V, DFT+U+J, etc. . I'm trying SCF calculation, relaxation with pw.x and optimizing U and V parameters with hp.x. However, I found that for lots of functions, the force calculation is not implemented yet and hp.x does not support the calculation of certain parameters such as J and B.

So I'm wondering if there's any list showing current supported functions of DFT+U so that I do not need to try everything one by one. Or is there any future plan about implementing these functions?

Regards,

Kefan Chen

Department of Material Science and Engineering
Sichuan University
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