[CP2K:4450] Cd BLYP pseudopotential

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Jun 10 10:15:45 CEST 2013


I would suggest to use a consistent set of potentials, e.g.
PBE or LDA/PADE for Cd and Se. In any case you have to test
the setup in order to get a feeling on the errors introduced.


Juerg Hutter 

Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Alex Vozny 
Sent by: cp... at googlegroups.com
Date: 06/09/2013 05:20PM
Subject: [CP2K:4450] Cd BLYP pseudopotential

Dear CP2K experts,
I am trying to do B3LYP simulations on small CdSe clusters. I found the Se BLYP pseudopotential but there is no Cd BLYP pp available. Where can I find such or would PBE pp be a reasonable alternative?
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