[Pw_forum] core_hole

[Giuseppe Mattioli]

Dear Eugenio

> >>http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe- rrkjus.UPF
>
> Not Found The requested URL /~giannozz/public/N.star1s-pbe- was not found
> on this server.

there is an extra blank space in the address... Try with

http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe-rrkjus.UPF

the PP is there.

Cheers

Giuseppe

On Wednesday 21 December 2011 15:39:27 Eugenio Furtado wrote:
> Dear all,
>
> >>...never heard about "lanl2dz" or "sdd" .
>
> See for example: J. Am. Chem. Soc. , 2011 , 133 (45), pp 18328–18342 and J.
> Am. Chem. Soc. , 2011 , 133 (43), pp 17180–17191 . They should be used in
> MO calculations, as far as I can see... From this moment, I'm afraid that
> something will change in my mind...
>
> >>http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe- rrkjus.UPF
>
> Not Found The requested URL /~giannozz/public/N.star1s-pbe- was not found
> on this server.
>
>
> Apache/1.3.4 Server at www.fisica.uniud.it Port 80
>
> Best regards,
> Egn
> ----- Mensagem original -----
> De: "Paolo Giannozzi" <giannozz at democritos.it>
> Para: "PWSCF Forum" <pw_forum at pwscf.org>
> Enviadas: Quarta-feira, 21 de Dezembro de 2011 11:52:36
> Assunto: Re: [Pw_forum] core_hole
>
> 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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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



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   Giuseppe Mattioli                            
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