[QE-users] Problems with Fe ONCV pseudopotential

[Lorenzo Paulatto]

> 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.

cheers


> 
> Sincerely yours,
> M.V. Kondrin
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-- 
Lorenzo Paulatto - Paris