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. Howe
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
