[CPMD-list] Na PP

[Jiten]

Thanks Axel for the reply.

There are two PP available in the pplib directory Na_MT_NLCC.psp 
Na_SEMI_BLYP.psp presumably could be used with the BLYP (both are 
nornconserving types). As there is no ref in the PP info, I wonder which one 
is used in the J. Am. Chem. Soc. 2000, 122, 4837-4838 article.

It will be really nice if Hutter could give an advice in this regard.

Sincerely,

Jiten
----- Original Message ----- 
From: "Axel Kohlmeyer" <akohlmey at cmm.chem.upenn.edu>
To: "Jiten" <jiten at postech.ac.kr>
Cc: <cpmd-list at cpmd.org>
Sent: Saturday, May 10, 2008 7:04 PM
Subject: Re: [CPMD-list] Na PP


> 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
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.