[Pw_forum] Fe pseudopotential (pslibrary) test failed

[Paolo Giannozzi]

On Apr 20, 2012, at 19:12 , Peng Chen wrote:

> the energy in the test with spherical waves is  a little lower than
> that from all electron calculation. Is it reasonable?

I also noticed this. It only happens when you have deep d or f states.
I have never been able to figure out why.

P.
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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