[Pw_forum] core_hole

[Paolo Giannozzi]

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"