Sorry, the previous message was for Paolo only... On Wednesday 21 December 2011 15:21:19 Giuseppe Mattioli wrote: > 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>
