[CPMD-list] Na PP

[Axel Kohlmeyer]

On Sat, 10 May 2008, Jiten wrote:

JS> Dear CPMD users,

dear jiten,

JS> In J. Am. Chem. Soc. 2000, 122, 4837-4838 (Christopher J. Mundy, 
JS> Ju¨rg Hutter, and Michele Parrinello) abou the Na-water clusters, it 
JS> says that

JS> 
JS> "Norm-preserving pseudopotentials were used to describe the oxygen, 
JS> hydrogen, and sodium cores. In the case of Na, the 2s2-2p6-3s1 
JS> electrons were included explicitly."
JS> 

JS> I am just wondering if I need to do anything with the Na PP 
JS> (Na_SEMI_BLYP.psp) for this purpose.

i don't quite understand the question. which electrons are put into
valence or not is decided when constructing the pseudo-potential and
you cannot change it. the label "semi" indicates that the potential
in question does meet the same requirements as the one in the paper.

the only options that you can vary are the choice of local potential
and the cutoff. and from looking at similar potentials, i would suspect
that i will be a "hard" potential and that it is quite possible 
the default LOCAL=P will give you ghost states...

cheers,
    axel.

JS> 
JS> Any comment is appreciated.
JS> 
JS> Sincerely,
JS> 
JS> N. Jiten Singh
JS> C/O Prof. Kwang S. Kim
JS> Department of Chemistry
JS> Pohang University of Science and Technology
JS> San 31, Hyojadong, Namgu
JS> Pohang 790-784, Korea
JS> Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt )
JS> Fax : 82-54-279-8137 (or +82-54-279-3399) 
JS> Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e
JS> Home Page : http://www.geocities.com/njs_19

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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