Non mi ero accorto che il "colpevole" era Eugenio Furtado... Gli ho insegnato il mese scorso a fare i conti XPS, aveva visto il mio lavoro sulle pirimidine alogenate e mi aveva contattato. Ciao G.
On Wednesday 21 December 2011 14:52:36 Paolo Giannozzi wrote: > 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>
