[QE-users] help generating pseudo potentials

[Lucian D. Filip]

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. Lucian Dragos Filip
National Institute for Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: lucian.filip at infim.ro
Website: https://lucianfilip.wordpress.com/