[QE-users] help generating pseudo potentials

[Lorenzo Paulatto]

Hello Lucian,

ONCV is not part of quantum espresso. That said, if you want an answer 
regarding an error message, you should at least tell us the message or 
provide the input files that caused it.

Also note, that the input file used to generate a UPF files can be found 
inside UPF file itself.

regards


On 21/01/2025 15:01, Lucian D. Filip wrote:
> Hello all,
>
> I have been hitting a wall for about 2 days now, trying to generate a 
> pseudo potential with the oncvpsp code that pseudojo.org site is 
> using. I have installed it on my system and it appears to only work 
> with a handfull of options but not with the ones from the site.
>
>
> More precisely I am trying to generate an LDA pseudo potential for 
> Oxygen in the upf format using iexc = -010012 which is (according to 
> the very poor documentation that comes with the program) a combination 
> between Perdew&Zunger (modified) (this is the 010 part) and 
> Perdew&Wang (the 012 part of the iexc paramater). When I run the 
> program, I get an error that this option is not supported. And this is 
> just something that the author of the code did not implement for the 
> upf format not that is not possible.
>
> It only works to generate psp8 pseudo potential files. But on the 
> pseudojo site one can download the upf version too.
>
>
> So my questions are:
>
> 1) what software can I use to generate norm conserving upf pseudo 
> potentials?
>
> 2) is there another more updated version of this oncvpsp software?
>
> 3) if there is no alternative, is there a way to convert the psp8 to upf?
>
>
> Cheers,
>
>
> Lucian
>
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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