[Pw_forum] core_hole

[Giuseppe Mattioli]

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 ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à 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>