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 <[email protected]> on behalf of Kefan Chen <[email protected]> Sent: Saturday, May 6, 2023 2:43:38 PM To: [email protected] 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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