[Pw_forum] problems with Fluor pseudopotentials

[Paolo Giannozzi]

On Oct 6, 2011, at 16:03 , valemar at cab.cnea.gov.ar wrote:

> I 've doubts about if the pseudopotential of Fluorine is correct.
> I proved with a simple test system like  fluorine bulk

a simpler test is the HF or F2 molecule. There are data for
F in atomic_doc/pseudo_library: you can try to use those to
generate a new F pseudopotential. Please let us now which
pseudopotentials exactly you think are bad

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