[Pw_forum] PP for Rhenium

[Giuseppe Mattioli]

I'm sorry...
G.

On Monday 14 June 2010 16:03:31 Lorenzo Paulatto wrote:
> 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



-- 
********************************************************
- 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 00016 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>