[QE-users] Problems with Fe ONCV pseudopotential

[mkondrin]

On 29.09.2020 15:41, Lorenzo Paulatto wrote:
>> 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 It might be outdated, at least 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
>
>
Hi Lorenzo and Nicola,

Indeed downloading SG15 pseudopotentials from the original site 
http://www.quantum-simulation.org/potentials/sg15_oncv/ drastically 
changed the situation. Even  Fe_ONCV_PBE-1.0.upf pseudopotential didn't 
produce ghost states. May be "ONCV potentials" link in the QE site 
(https://www.quantum-espresso.org/pseudopotentials) should be upgraded?

Many thanks for help.

Sincerely yours,
M.V. Kondrin