[CPMD-list] Pseudopotential for Pd

[Axel Kohlmeyer]

On Mon, 7 May 2007, Samir Mushrif wrote:

SM> Dear CPMD Users,

dear samir,

SM>                               I want to run CPMD simulation for A
SM> system containing Pd-acetylacetonate [Pd(C5O2H7)2] and polyaromatic
SM> hydrocarbons. I am looking for pseudopotential for Pd. There is only

Pd is located in a segment of the periodic table, where 
plane wave pseudopotential DFT calculations can run into
problems because of the incomplete descriptions of the 
self-interaction. did find any references in the literature
indicating that people have successfully run similar calculations
involving Pd? 

SM> one type of pseudopotential that I could get and that is the
SM> Goedecker PSP for LDA. Can someone help me find PSP for other
SM> functionals? I also could not find any other type of pseudopotential
SM> (like vdb etc.).

if there is literature on previous calculations, you may
be able to adapt the parameters and generate a Pd potential
from either the goedecker LDA and/or the Rh potential in the
VDB library. 

it probably needless to point out, that new pseudopotentials
will need extensive testing before applying them in production
calculations (that is actually true for _any_ pseudopotential
that is not verified beyond doubt. quite a few that are floating
around work well for some cases, and produce crap in other
environments or types of calculations).

cheers,
   axel.


SM> Thanks for your help.
SM> Samir
SM> 
SM> 
SM>  
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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