[QE-users] Problems with Fe ONCV pseudopotential

[Lorenzo Paulatto]

> Many thanks again, Lorenzo. I believe I have downloaded ONCV 
> pseudopotentials from the link in the official QE site 
> (https://github.com/pipidog/ONCVPSP). It might be outdated, at least 
> psedopotential files in it have no version number. 
 > The latest version of
 > SG15 pseudopotentials can be downloaded from the original site
 > http://www.quantum-simulation.org/potentials/sg15_oncv/ .
 >

I don't know who "pipidog" is, but, yes, I would recommend downloading 
from the official website, especially if there is any problem. However, 
in this case, there is a problem because the official files do not 
include atomic wavefunctions (i.e. projwfc and exx with locla 
wavefunctions are not possible).

Also, S&G used quite an old version of the ONCV code, newerv version 
produce substantially different pseudopotentials, but I have never done 
a study of this issue.

cheers


-- 
Lorenzo Paulatto - Paris