[CPMD-list] Na PP

[Juerg Hutter]

Hi

I would use for performance reasons the MT PP for
oxygen and hydrogen.

regards

Juerg Hutter

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


On Sun, 11 May 2008, Jiten wrote:

> Hi,
>
> Thanks for this information. Yes I am interesting in a system consisting of 
> neutral Na and water molecules.
>
> I am bit confused again here, what about the O and H atoms - do you use the 
> GOEDECKER type for them also. Available ones are O-q6 and O-q6. I was 
> considering to use MT-BLYP.psp for these atoms. Please advise if I am going 
> something wrong.
>
> With regards,
>
> Jiten
>
> ----- Original Message ----- From: "Juerg Hutter" <hutter at pci.uzh.ch>
> To: "Jiten" <jiten at postech.ac.kr>
> Cc: <cpmd-list at cpmd.org>
> Sent: Sunday, May 11, 2008 12:44 AM
> Subject: Re: [CPMD-list] Na PP
>
>
> Hi
>
> To do reasonable simulations with free Na atoms you need
> either a semi core (only 1s electrons in the core) or a
> NLCC (non-linear core corection) pseudopotential.
> As stated in the JACS paper you reference, we used a
> semi-core pp of GTH type (see
> http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/cpmd/
> for a full list of available PP; Na-q9 is the one used in the paper).
> The cutoff of 70 Ry will not give fully converged results for
> all propoerties but was good enough (only a reasonable description
> of the 2s2p states is needed) for the special project.
>
> regards
>
> Juerg Hutter
>
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hutter at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
> On Sun, 11 May 2008, Jiten wrote:
>
>> 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.
>> 
>> 
>> 
>> 
>> 
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