[Pw_forum] Pseudopotentials for Praseodymium

[W2AGZ]

To All:

 

Off and on for several years, I've searched for Pr pseudopotentials that are
compatible with the UPF format used throughout most of the periodic table as
contained within the Quantum-Espresso website.or elsewhere!  I've searched
the Vanderbilt, Cornell and Davis sites without success.  Actually, I've
only found four altogether by "googling around," and none of them are
compatible with QE (that is, they don't work).

 

59pr.13.hgh

59pr.pspnc

Pr_HSCV_LDA-1.0.xml

Pr_HSCV_PBE-1.0.xml

 

So.  Any advice from the QE community?  Can any of the above four be
"re-engineered" to be compatible?  I know Pr is full of d and f electrons,
but I'm looking for specifically for something that will be "reasonable" to
use, say, for Pr3+, as in Pr2O3.

 

Should I have to "roll my own" using the generation tools contained within
the QE package, any advice as to how to proceed?

 

Thanks,

 

Paul Grant

W2AGZ Technologies

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121024/a2a2b1c6/attachment.html>