[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 12, Issue 2

[matias berdakin]

Hi Gabriele

thank you very much for your answer. I will try with the fake SK file.

Best regards
Matias

2015-08-06 7:00 GMT-03:00 <dftb-plus-user-request at mailman.zfn.uni-bremen.de>
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> Today's Topics:
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>    1. Skipping interactions between specific atoms pairs
>       (matias berdakin)
>    2. Re: Skipping interactions between specific atoms pairs
>       (Gabriele Penazzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 5 Aug 2015 22:00:59 -0300
> From: matias berdakin <matiasberdakin at gmail.com>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] Skipping interactions between specific atoms
>         pairs
> Message-ID:
>         <CACbPrm5Kmo7LepWujyF1j8caYY=
> N_1iwvKrZSQ92oV0KEcwN4g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
>
> My name is Mat?as Berdakin, I'm new in DFTB formalism and DFTB+ program
> package. I'm trying to study a system that contains (between
> others) Phosphorus and Iron atoms. At the present there are not sk files at
> dftb.org web page for this pair of atoms. Nevertheless, at the structure
> that I am interested in, the P and the Fe atoms are way apart each other,
> so this interaction can be neglected. I was wondering if it is posible to
> avoid one interaction in the construction of the hamiltonian.
>
> Thanks in advance,
>
> Mat?as
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> ------------------------------
>
> Message: 2
> Date: Thu, 06 Aug 2015 09:06:01 +0200
> From: Gabriele Penazzi <penazzi at uni-bremen.de>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] Skipping interactions between specific
>         atoms pairs
> Message-ID: <55C30759.8030506 at uni-bremen.de>
> Content-Type: text/plain; charset=windows-1252
>
> Hi Matias,
>
> there is no way to do instruct the code to do so, if I'm not mistaken,
> but you may try to build a fake SK file. You could try to write down the
> P-Fe file with a short grid, overlap and hopping elements equal to zero
> and afterwards verify in your Hamiltonian that you have no P-Fe
> interactions.
>
> Best
> Gabriele
>
>
>
> On 08/06/2015 03:00 AM, matias berdakin wrote:
> > Dear All,
> >
> > My name is Mat?as Berdakin, I'm new in DFTB formalism and DFTB+ program
> > package. I'm trying to study a system that contains (between
> > others) Phosphorus and Iron atoms. At the present there are not sk files
> > at dftb.org <http://dftb.org> web page for this pair of atoms.
> > Nevertheless, at the structure that I am interested in, the P and the Fe
> > atoms are way apart each other, so this interaction can be neglected. I
> > was wondering if it is posible to avoid one interaction in the
> > construction of the hamiltonian.
> >
> > Thanks in advance,
> >
> > Mat?as
> >
> >
> > _______________________________________________
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> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> >
>
> --
> --
> Dr. Gabriele Penazzi
> BCCMS - University of Bremen
>
> http://www.bccms.uni-bremen.de/
> http://sites.google.com/site/gabrielepenazzi/
> phone: +49 (0) 421 218 62337
> mobile: +49 (0) 151 19650383
>
>
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> End of DFTB-Plus-User Digest, Vol 12, Issue 2
> *********************************************
>
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