[Pw_forum] Pseudopotentials for Praseodymium

Paolo Giannozzi giannozz at democritos.it
Thu Oct 25 08:19:16 CEST 2012

On Oct 25, 2012, at 5:28 , W2AGZ wrote:

> 59pr.13.hgh
this can be converted to UPF using the latest cpmd2upf converter
(you need the potential in CPMD format, attached). I got this:
May or may not work: I have used some of these HGH
(Hartwigsen. Goedecker Hutter) PPs with success, but most of
them either crash the atomic code or yield funny results for the
atom. They are also very hard: don't even think using less than
300Ry for Pr.
> Pr_HSCV_LDA-1.0.xml
> Pr_HSCV_PBE-1.0.xml
these should also be convertible to UPF using Francois Gygi'
converter qso2upf: http://eslab.ucdavis.edu/software/index.htm

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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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