[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 16

SRKC Sharma Yamijala sharmajncasr at gmail.com
Wed Jul 23 09:00:06 CEST 2014 

Dear all,

Is there any option to control the "AppendGeometries" flag to output
geometries for every 'N' steps i.e. for every 10 cycles or 20 cycles etc.

Thanks and regards,
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 6:29 PM, <dftb-plus-user-request at dftb-plus.info>
wrote:

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> Today's Topics:
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>    1. Re: DFTB-Plus-User Digest, Vol 78, Issue 14 (B?lint Aradi)
>    2. Re: DFTB-Plus-User Digest, Vol 78, Issue 14 (SRKC Sharma Yamijala)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 22 Jul 2014 13:25:10 +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-Plus-User Digest, Vol 78, Issue 14
> Message-ID: <53CE4A16.5010503 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> On 07/22/2014 01:11 PM, SRKC Sharma Yamijala wrote:
> > 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.
>
> Well, the SK-files contain the repulsive term, which is fitted against
> ab initio reference calculations by using a given DFTB-Hamiltonian. In
> the case of 3ob, it was a DFTB-Hamiltonian with SCC. So, using those
> SK-files in non-SCC calculations is strictly speaking not correct. What
> you can, however, try, to optimize the geometry with SCC = No, and then
> reoptimize with SCC = Yes, then you may gain some computer time,
> provided charge transfer is not a big issue in your system.
>
>   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: Tue, 22 Jul 2014 18:28:26 +0530
> From: SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> To: dftb-plus-user at dftb-plus.info
> Subject: Re: [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 14
> Message-ID:
>         <CAJkCsL=TnQzNAXTH2TN1UbULyTPMdsb43ocGCE=
> YCwa0-0Wi1Q at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Dr. Aradi,
>
> I have tried with increasing the electronic temperature to 100K and I found
> that the system has converged, but, the final geometry is not what is
> expected to be. It ran for about 15 min on a single processor. I have
> attached the input, initial and final geometries for your reference.
>
> Thanking you a lot for the support,
> 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 4:41 PM, SRKC Sharma Yamijala <
> sharmajncasr at gmail.com> wrote:
>
> > 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:
> >
> >> Send DFTB-Plus-User mailing list submissions to
> >>         dftb-plus-user at dftb-plus.info
> >>
> >> To subscribe or unsubscribe via the World Wide Web, visit
> >>         http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> >> or, via email, send a message with subject or body 'help' to
> >>         dftb-plus-user-request at dftb-plus.info
> >>
> >> You can reach the person managing the list at
> >>         dftb-plus-user-owner at dftb-plus.info
> >>
> >> When replying, please edit your Subject line so it is more specific
> >> than "Re: Contents of DFTB-Plus-User digest..."
> >>
> >>
> >> Today's Topics:
> >>
> >>    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/
> >>
> >>
> >> -------------- next part --------------
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> >>
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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.
> >> -------------- next part --------------
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> >>
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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
> >>
> >> -- 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/
> >>
> >>
> >> -------------- next part --------------
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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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> >> >
> >>
> >> ------------------------------
> >>
> >> Subject: Digest Footer
> >>
> >> _______________________________________________
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> >> DFTB-Plus-User at dftb-plus.info
> >> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
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> >>
> >> ------------------------------
> >>
> >> End of DFTB-Plus-User Digest, Vol 78, Issue 14
> >> **********************************************
> >>
> >
> >
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> ------------------------------
>
> Subject: Digest Footer
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> End of DFTB-Plus-User Digest, Vol 78, Issue 16
> **********************************************
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