[QE-users] Problems with Fe ONCV pseudopotential

[Nicola Marzari]

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 It might be outdated, at least 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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>>
> 
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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