[QE-users] HFX and USPP (QE6.3)

[Lorenzo Paulatto]

> The energy minimum is at around 1.249A whereas the force minimum is at 
> 1.253A, is there something missing in the force evaluation if PBE0 is used?

It is quite likely, I did not implement it and I doubt anybody else did. 
I think it is more or less a matter of adding the HF contributions to 
the hamiltonian (deexx from vexx) to the expression of the ultrasoft 
forces, but there is some complexity with the indexes, I think.

Anyway, I confirm it is probably not implemented and should be prevented


-- 
Lorenzo Paulatto - Paris