<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 all,<br><br>>>...never heard about "lanl2dz" or "sdd" .<br><br>See for example: <span style="font-weight: bold;" class="notInJournal"><cite>J. Am. Chem. Soc.</cite>, </span><strong style="font-weight: bold;">2011</strong><strong>, </strong><em style="font-weight: bold;">133</em><strong> (45), pp 18328–18342</strong> and <span style="font-weight: bold;" class="notInJournal"><cite>J. Am. Chem. Soc.</cite>, </span><strong style="font-weight: bold;">2011</strong><span style="font-weight: bold;">, </span><em style="font-weight: bold;">133</em><span style="font-weight: bold;"> (43), pp 17180–17191</span>. <br>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...<br><br> >>http://www.fisica.uniud.it/~giannozz/public/N.star1s-pbe- rrkjus.UPF<br><span style="font-weight: bold;"><br></span>Not Found
The requested URL /~giannozz/public/N.star1s-pbe- was not found on this server.<p>
</p><hr>
<address>Apache/1.3.4 Server at www.fisica.uniud.it Port 80</address><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><br>On Dec 20, 2011, at 15:44 , Eugenio Furtado wrote:<br><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><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>