[Pw_forum] core_hole

[Eugenio Furtado]

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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-- 
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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