[Pw_forum] Pseudopotentials for Praseodymium

W2AGZ w2agz at w2agz.com
Thu Oct 25 05:28:33 CEST 2012

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).







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?




Paul Grant

W2AGZ Technologies

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