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 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ? ?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>
