[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 14

SRKC Sharma Yamijala sharmajncasr at gmail.com
Tue Jul 22 13:11:59 CEST 2014


Dear Dr. Aradi,

Thank you very much for your answer. Would it be possible to tell the other
point also, i.e., regarding the usage of the SKF files for non-scc
calculations.

Thanking you very much,
Sincerely,
Sharma.








********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************


On Tue, Jul 22, 2014 at 3:30 PM, <dftb-plus-user-request at dftb-plus.info>
wrote:

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> Today's Topics:
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>    1. DFTB+ tutorial on electronic transport (B?lint Aradi)
>    2. Re: DFTB+ tutorial on electronic transport (Riccardo Petraglia)
>    3. Re: DFTB+ tutorial on electronic transport (Riccardo Petraglia)
>    4. Re: DFTB+ tutorial on electronic transport (B?lint Aradi)
>    5. Re: Can 3ob SKF files be used for non-SCC calculations?
>       (B?lint Aradi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 21 Jul 2014 17:47:29 +0200
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> To: dftb-plus-announce <dftb-plus-announce at dftb-plus.info>,  DFTB+
>         User <dftb-plus-user at dftb-plus.info>
> Subject: [DFTB-Plus-User] DFTB+ tutorial on electronic transport
> Message-ID: <53CD3611.6000106 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear DFTB+ user,
>
> We would like to inform you that as part of the international CECAM
> workshop on "High Performance Models for Charge Transport in Large Scale
> Materials Systems", we organize a two days tutorial on electronic
> transport calculations with DFTB+. For further details on the workshop
> and the tutorial (or both), have a look at the conference webpage:
>
> http://www.bccms.uni-bremen.de/en/events/2014/cecam_hpct/
>
> Registration deadline is the 31st of July.
>
> Hope to see you in Bremen.
>
>
> Best regards,
>
> B?lint Aradi
>
> --
> 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: Mon, 21 Jul 2014 23:26:26 +0200
> From: Riccardo Petraglia <riccardo.petraglia at epfl.ch>
> To: User list for DFTB+ related questions
>         <dftb-plus-user at dftb-plus.info>
> Subject: Re: [DFTB-Plus-User] DFTB+ tutorial on electronic transport
> Message-ID: <098eab7e-2d80-49e9-abf9-5d448212504f at email.android.com>
> Content-Type: text/plain; charset="utf-8"
>
> it would be really interesting... But I warm you that they use a
> completely different approach on the charge transfert stuff... So probably
> just the first day would be enough...  Let's see...
>
> Thank you
> Riccardo
>
> On July 21, 2014 5:47:29 PM CEST, "B?lint Aradi" <
> balint.aradi at bccms.uni-bremen.de> wrote:
> >Dear DFTB+ user,
> >
> >We would like to inform you that as part of the international CECAM
> >workshop on "High Performance Models for Charge Transport in Large
> >Scale
> >Materials Systems", we organize a two days tutorial on electronic
> >transport calculations with DFTB+. For further details on the workshop
> >and the tutorial (or both), have a look at the conference webpage:
> >
> >http://www.bccms.uni-bremen.de/en/events/2014/cecam_hpct/
> >
> >Registration deadline is the 31st of July.
> >
> >Hope to see you in Bremen.
> >
> >
> >Best regards,
> >
> >B?lint Aradi
> >
> >--
> >Dr. B?lint Aradi
> >Bremen Center for Computational Materials Science, University of Bremen
> >http://www.bccms.uni-bremen.de/cms/people/b_aradi/
> >
> >
> >
> >
> >------------------------------------------------------------------------
> >
> >_______________________________________________
> >DFTB-Plus-User mailing list
> >DFTB-Plus-User at dftb-plus.info
> >http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
> -- Inviato dal mio cellulare Android con K-9 Mail.
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> ------------------------------
>
> Message: 3
> Date: Mon, 21 Jul 2014 23:34:22 +0200
> From: Riccardo Petraglia <riccardo.petraglia at epfl.ch>
> To: User list for DFTB+ related questions
>         <dftb-plus-user at dftb-plus.info>
> Subject: Re: [DFTB-Plus-User] DFTB+ tutorial on electronic transport
> Message-ID: <74902bf4-aee6-4667-8646-b175eeb9cc2f at email.android.com>
> Content-Type: text/plain; charset="utf-8"
>
> That one was not for you.. Sorry for the spam..
>
> Have a good day,
> Riccardo
>
> On July 21, 2014 11:26:26 PM CEST, Riccardo Petraglia <
> riccardo.petraglia at epfl.ch> wrote:
> >it would be really interesting... But I warm you that they use a
> >completely different approach on the charge transfert stuff... So
> >probably just the first day would be enough...  Let's see...
> >
> >Thank you
> >Riccardo
> >
> >On July 21, 2014 5:47:29 PM CEST, "B?lint Aradi"
> ><balint.aradi at bccms.uni-bremen.de> wrote:
> >>Dear DFTB+ user,
> >>
> >>We would like to inform you that as part of the international CECAM
> >>workshop on "High Performance Models for Charge Transport in Large
> >>Scale
> >>Materials Systems", we organize a two days tutorial on electronic
> >>transport calculations with DFTB+. For further details on the workshop
> >>and the tutorial (or both), have a look at the conference webpage:
> >>
> >>http://www.bccms.uni-bremen.de/en/events/2014/cecam_hpct/
> >>
> >>Registration deadline is the 31st of July.
> >>
> >>Hope to see you in Bremen.
> >>
> >>
> >>Best regards,
> >>
> >>B?lint Aradi
> >>
> >>--
> >>Dr. B?lint Aradi
> >>Bremen Center for Computational Materials Science, University of
> >Bremen
> >>http://www.bccms.uni-bremen.de/cms/people/b_aradi/
> >>
> >>
> >>
> >>
> >>------------------------------------------------------------------------
> >>
> >>_______________________________________________
> >>DFTB-Plus-User mailing list
> >>DFTB-Plus-User at dftb-plus.info
> >>http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> >
> >-- Inviato dal mio cellulare Android con K-9 Mail.
> >
> >------------------------------------------------------------------------
> >
> >_______________________________________________
> >DFTB-Plus-User mailing list
> >DFTB-Plus-User at dftb-plus.info
> >http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
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> -- Inviato dal mio cellulare Android con K-9 Mail.
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> ------------------------------
>
> Message: 4
> Date: Tue, 22 Jul 2014 09:22:46 +0200
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> To: User list for DFTB+ related questions
>         <dftb-plus-user at dftb-plus.info>
> Subject: Re: [DFTB-Plus-User] DFTB+ tutorial on electronic transport
> Message-ID: <53CE1146.50904 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> On 07/21/2014 11:34 PM, Riccardo Petraglia wrote:
> > That one was not for you.. Sorry for the spam..
>
> I thought so. Nevertheless, you or your students are very welcome, if
> even only for the first day. :-)
>
>   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: 5
> Date: Tue, 22 Jul 2014 09:36:52 +0200
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> To: User list for DFTB+ related questions
>         <dftb-plus-user at dftb-plus.info>
> Subject: Re: [DFTB-Plus-User] Can 3ob SKF files be used for non-SCC
>         calculations?
> Message-ID: <53CE1494.3040000 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Sharma,
>
> > 1. I have reduced the SCC tolerance to 10^-4
> > 2. Increased the no.of SCC iterations to 1000
> > 3. I have changed the Fermi temperature. (Though this one gave me the
> > converged geometries, these geometries are looking like amorphous carbon
> > rather than any possessing any lattice structure/ molecule structure. I
> > got this spurious structures even with 1K temperature).
>
> I had a look at your graphene flake. 1 K electronic temperature is
> definitely not enough. You have a system with a very high degeneracy
> (ca. 10 levels within 0.1 eV around the HOMO). Running your system with
> 100 K, it converges without any problems. Also, the geometry is fine,
> although it takes quite a long, at the end nothing spectacular happens,
> your flake almost stays as it is.
>
>   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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> End of DFTB-Plus-User Digest, Vol 78, Issue 14
> **********************************************
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