[Pw_forum] core_hole

[Eugenio Furtado]

Dear G. 

>there is an extra blank space in the address... Try with 
>http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe-rrkjus.UPF 

I 'm sorry! My bad... Works 

Egn 


----- Mensagem original ----- 
De: "Giuseppe Mattioli" <giuseppe.mattioli at mlib.ism.cnr.it> 
Para: "pw forum" <pw_forum at pwscf.org> 
Enviadas: Quarta-feira, 21 de Dezembro de 2011 12:46:31 
Assunto: Re: [Pw_forum] core_hole 


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" 
> 
> 
> 
> _______________________________________________ 
> Pw_forum mailing list 
> Pw_forum at pwscf.org 
> http://www.democritos.it/mailman/listinfo/pw_forum 



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Giuseppe Mattioli 
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA 
v. Salaria Km 29,300 - C.P. 10 
I 00015 - Monterotondo Stazione (RM) 
Tel + 39 06 90672836 - Fax +39 06 90672316 
E-mail: <giuseppe.mattioli at ism.cnr.it> 
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Eugenio Furtado de Souza 
Laboratorio de Modelagem Molecular-LABMMOL 
Universidade Federal do Rio de Janeiro 
Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609 
tel: (21) 2562-7132 
Cidade Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-90 
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