[Pw_forum] use of different pseudopotentials

[Ari P Seitsonen]

Dear Ehsan,

   Yes, that is allowed: Using the same exchange-correlation functional 
but different kinds of pseudo potentials. In this case it would even make 
quite well sense, as Cl and Br are "soft" elements and thus would probably 
not increase the requirement for 'ecutwfc'. Please notice that because the 
pp for carbon is of uspp/Vanderbilt type, you also have to insert a value 
for the variable 'ecutrho'.

   Another option would be to use the goodies of the PSlibrary, 
http://qe-forge.org/gf/project/pslibrary/, and generate the required pp's 
yourself.

     Greetings from Zurich,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Tue, 4 Feb 2014, ehsan targholi wrote:

> hi
> Dear all 
> i have one calculation of pw.x that it has tree type of  atom (C , Cl , Br ) . i want to use of pw91 type of pseudopotentials. but there is no one type of pw91 pseudopotentials
> for all of the them. if i use Cl.pw91-mt.UPF for Cl and Br.pw91-mt.UPF for Br and C.pw91-van_ak.UPF for C , is wrong? or no any problem of this?
> 
> 
> 
> best regard
> ehsan
> graduate student of iust
> 
>