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

Tue Jul 22 14:58:26 CEST 2014

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:
>
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>> 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/
>>
>>
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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
>>
>> -- 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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>>
>> ------------------------------
>>
>> Subject: Digest Footer
>>
>> _______________________________________________
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>> ------------------------------
>>
>> End of DFTB-Plus-User Digest, Vol 78, Issue 14
>> **********************************************
>>
>
>
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