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

Thu Jul 24 14:21:08 CEST 2014

Dear Dr. Aradi,

Would it be possible to you to though files whenever you get some time?

Thanking you for your 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 6:28 PM, SRKC Sharma Yamijala <
sharmajncasr at gmail.com> wrote:

> 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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>>> When replying, please edit your Subject line so it is more specific
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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
>>>
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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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