[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 11, Issue 3

[John Travers]

Hi Ben
Thank you for the information. Do you know when the version 1.3 will be released? 
Best wishes
John 


     On Thursday, July 23, 2015 6:00 AM, "dftb-plus-user-request at mailman.zfn.uni-bremen.de" <dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:
   

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Today's Topics:

  1. Re: questions on setting up a dftb calculation of carbon
      nanotube (B?lint Aradi)
  2. Re: questions on setting up a dftb calculation of carbon
      nanotube (Ben Hourahine)


----------------------------------------------------------------------

Message: 1
Date: Wed, 22 Jul 2015 13:08:14 +0200
From: B?lint Aradi <aradi at uni-bremen.de>
To: John Travers <jtravers70 at yahoo.com>, User list for DFTB+ related
    questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] questions on setting up a dftb
    calculation of carbon nanotube
Message-ID: <55AF799E.5000100 at uni-bremen.de>
Content-Type: text/plain; charset="utf-8"

Dear John,

> I am new to dftb+. I am trying to perform the DOS calculations of
> different kinds of carbon nanotubes. How do I define the periodic
> boundary condition in the direction of the tube axis? Could someone
> teach me how this is done in dftb+? Thanks !

Have a look in the autotest, the examples 10-0Ctube and 10-10Ctube in
the non-scc folder could serve as a starting point.

  Best regards,

  B?lint

-- 
Dr. B?lint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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Message: 2
Date: Wed, 22 Jul 2015 12:26:10 +0100
From: Ben Hourahine <benjamin.hourahine at strath.ac.uk>
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] questions on setting up a dftb
    calculation of carbon nanotube
Message-ID: <55AF7DD2.6030101 at strath.ac.uk>
Content-Type: text/plain; charset="windows-1252"

Dear John,

periodic tubes can be treated as supercells, as in the examples B?lint
mentions. Here the tube axis is along one of the lattice vectors, with
the length of the vector matching the periodicity along the tube. The
other two orthogonal lattice vectors are taken to be of large magnitude
to separate the tube from its periodic images.

There is a separate development branch of the code which contains the
boundary conditions for true 1D periodicity and also for helical
nanotubes, based on the work in

J. Chem. Phys. 139, 094110(2013); http://dx.doi.org/10.1063/1.4819910

These features are planned to be available in the next release of the
code (version 1.3).

Regards

Ben

On 22/07/15 12:08, B?lint Aradi wrote:
> Dear John,
>
>> I am new to dftb+. I am trying to perform the DOS calculations of
>> different kinds of carbon nanotubes. How do I define the periodic
>> boundary condition in the direction of the tube axis? Could someone
>> teach me how this is done in dftb+? Thanks !
>
> Have a look in the autotest, the examples 10-0Ctube and 10-10Ctube in
> the non-scc folder could serve as a starting point.
>
>  Best regards,
>
>  B?lint
>
>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

  The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263

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