<html><head><style type='text/css'>p { margin: 0; }</style></head><body><div style='font-family: Times New Roman; font-size: 12pt; color: #000000'>Dear G.<br><br>>there is an extra blank space in the address... Try with<br>>http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe-rrkjus.UPF<br><br>I'm sorry! My bad... Works<br><br>Egn<br><br><br>----- Mensagem original -----<br>De: "Giuseppe Mattioli" <giuseppe.mattioli@mlib.ism.cnr.it><br>Para: "pw forum" <pw_forum@pwscf.org><br>Enviadas: Quarta-feira, 21 de Dezembro de 2011 12:46:31<br>Assunto: Re: [Pw_forum] core_hole<br><br><br>Dear Eugenio<br><br>> >>http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe- rrkjus.UPF<br>><br>> Not Found The requested URL /~giannozz/public/N.star1s-pbe- was not found<br>> on this server.<br><br>there is an extra blank space in the address... Try with<br><br>http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe-rrkjus.UPF<br><br>the PP is there.<br><br>Cheers<br><br>Giuseppe<br><br>On Wednesday 21 December 2011 15:39:27 Eugenio Furtado wrote:<br>> Dear all,<br>><br>> >>...never heard about "lanl2dz" or "sdd" .<br>><br>> See for example: J. Am. Chem. Soc. , 2011 , 133 (45), pp 18328–18342 and J.<br>> Am. Chem. Soc. , 2011 , 133 (43), pp 17180–17191 . They should be used in<br>> MO calculations, as far as I can see... From this moment, I'm afraid that<br>> something will change in my mind...<br>><br>> >>http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe- rrkjus.UPF<br>><br>> Not Found The requested URL /~giannozz/public/N.star1s-pbe- was not found<br>> on this server.<br>><br>><br>> Apache/1.3.4 Server at www.fisica.uniud.it Port 80<br>><br>> Best regards,<br>> Egn<br>> ----- Mensagem original -----<br>> De: "Paolo Giannozzi" <giannozz@democritos.it><br>> Para: "PWSCF Forum" <pw_forum@pwscf.org><br>> Enviadas: Quarta-feira, 21 de Dezembro de 2011 11:52:36<br>> Assunto: Re: [Pw_forum] core_hole<br>><br>> On Dec 20, 2011, at 15:44 , Eugenio Furtado wrote:<br>> > Ultrasoft pseudopotentials in UPF format v.2.0.0 are affected by a<br>> > bug compromising their quality. Please regenerate pseudopotential<br>> > file for N<br>><br>> done (courtesy of Giuseppe Mattioli who, unlike myself, keeps track<br>> of generation<br>> input): http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe-<br>> rrkjus.UPF<br>> Please report any problem with it. The file on the web server will be<br>> updated<br>> soon (1-2 months), since we are moving anyway to a new web interface.<br>><br>> > are the pseudo from the database of "general" purpose, I mean like<br>> > "lanl2dz"<br>> > or "sdd" are in gaussian or other MO packages?<br>><br>> never heard about "lanl2dz" or "sdd" . The pseudopotentials "should<br>> be" suitable<br>> for general usage, i.e., unless you plan to do something special,<br>> they should be<br>> ok (note that the one you found to be buggy is for special purposes:<br>> calculation<br>> of X-ray spectra). Most of them have actually been used in serious<br>> (or pretended<br>> to be such) calculations.<br>><br>> P.<br>> ---<br>> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>><br>> "Nothing is impossible for the man who doesn't have to do it himself"<br>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://www.democritos.it/mailman/listinfo/pw_forum<br><br><br><br>-- <br>********************************************************<br>- Article premier - Les hommes naissent et demeurent<br>libres et ègaux en droits. Les distinctions sociales<br>ne peuvent être fondèes que sur l'utilitè commune<br>- Article 2 - Le but de toute association politique<br>est la conservation des droits naturels et <br>imprescriptibles de l'homme. Ces droits sont la libertè,<br>la propriètè, la sùretè et la rèsistance à l'oppression.<br>********************************************************<br><br> Giuseppe Mattioli <br> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br> v. Salaria Km 29,300 - C.P. 10 <br> I 00015 - Monterotondo Stazione (RM) <br> Tel + 39 06 90672836 - Fax +39 06 90672316 <br> E-mail: <giuseppe.mattioli@ism.cnr.it><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://www.democritos.it/mailman/listinfo/pw_forum<br><span><br><br>-- <br>Eugenio Furtado de Souza<br>Laboratorio de Modelagem Molecular-LABMMOL<br>Universidade Federal do Rio de Janeiro<br>Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609<br>tel: (21) 2562-7132<br>Cidade Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-90<br></span></div></body></html>