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

[Kefan Chen]

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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