[Pw_forum] core_hole

[Giuseppe Mattioli]

Non mi ero accorto che il "colpevole" era Eugenio Furtado... Gli ho insegnato il mese scorso a fare 
i conti XPS, aveva visto il mio lavoro sulle pirimidine alogenate e mi aveva contattato.
Ciao
G.

On Wednesday 21 December 2011 14:52:36 Paolo Giannozzi wrote:
> On Dec 20, 2011, at 15:44 , Eugenio Furtado wrote:
> > Ultrasoft pseudopotentials in UPF format v.2.0.0 are  affected by a
> > bug compromising their quality. Please  regenerate pseudopotential
> > file for  N
>
> done (courtesy of Giuseppe Mattioli who, unlike myself, keeps track
> of generation
> input): http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe-
> rrkjus.UPF
> Please report any problem with it. The file on the web server will be
> updated
> soon (1-2 months), since we are moving anyway to a new web interface.
>
> > are the pseudo from the database of "general" purpose, I mean like
> > "lanl2dz"
> > or "sdd" are in gaussian or other MO packages?
>
> never heard about "lanl2dz" or "sdd" . The pseudopotentials "should
> be" suitable
> for general usage, i.e., unless you plan to do something special,
> they should be
> ok (note that the one you found to be buggy is for special purposes:
> calculation
> of X-ray spectra). Most of them have actually been used in serious
> (or pretended
> to be such) calculations.
>
> P.
> ---
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
> "Nothing is impossible for the man who doesn't have to do it himself"
>
>
>
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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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