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 It might be outdated, at least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
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