[Pw_forum] PP for Rhenium

[Lorenzo Paulatto]

On Mon, 14 Jun 2010 15:38:31 +0200, Giuseppe Mattioli  
<giuseppe.mattioli at mlib.ism.cnr.it> wrote:
> http://www.pwscf.org/pseudo/1.3/html/Rh.html

Rh is Rhodium, not Rhenium (re). Unfortunately, there is not intersection  
between the ensemble of XC functional we have for Nickel and the ones we  
have for Rhenium (in the QE pseudopotential library). The wisest solution,  
in my opinion, would be to take the PW91 pseudopotential for Rhenium and  
regenerate it for PBE.

regards


-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/