Dear MV,
you can find the tests for the SG15 pseudos on the SSSP pseudopotentials
page - I checked the Fe, and it doesn't have any ghosts, at least in the
elemental bulk form.
nicola
On 29/09/2020 12:59, mkondrin wrote:
On 29.09.2020 14:15, Lorenzo Paulatto wrote:
Thank you for your exhaustive and enlightening comment. I would
rather stick to the abinit version of ONCV pseudopotentials. I really
don't know which version I am using (at least I haven't managed to
find the version number in the ONCVPSP folders). The zip-archive was
downloaded 4 December 2019 and I believe it was the latest version at
the moment.
Hello,
the version number is in the file name, it can be
1.0 - January 2015
1.1 - May 2015, not for all elements
1.2 - (and not 1.5, as I incorrectly recalled) from June 2016, but only
published ready-made in UPF version in February 2020
For Iron you have
Fe_ONCV_PBE-1.0.UPF
Fe_ONCV_PBE-1.2.UPF
I would say, try the 1.2 if the 1.0 has ghosts.
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 It might be outdated, at least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/ .
Surely I give them a try.
Sincerely yours,
M.V. Kondrin
cheers
Sincerely yours,
M.V. Kondrin
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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