[QE-users] Problems with Fe ONCV pseudopotential

[mkondrin]

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 It might be outdated, at least 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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>