[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 3
SRKC Sharma Yamijala
sharmajncasr at gmail.com
Wed Jul 9 08:21:33 CEST 2014
Dear Dr. Gabriele Penazzi,
As you have noticed, I have been looking at the wrong place and I have also
realized it today morning only (after seeing detailed.out, again as you
have mentioned). I would like to know, whether the SCC convergence problem
(may not be a problem!), which I have mentioned in the previous mail, has
also been observed in your run also? Any comment on this will help me to
understand whether I am doing the calculations perfectly or not.
Thank you for your quick response,
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 Wed, Jul 9, 2014 at 11:22 AM, <dftb-plus-user-request at dftb-plus.info>
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> Today's Topics:
>
> 1. Band gap of graphene (SRKC Sharma Yamijala)
> 2. Re: Band gap of graphene (Gabriele Penazzi)
> 3. Re: Band gap of graphene (SRKC Sharma Yamijala)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 8 Jul 2014 19:56:56 +0530
> From: SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> To: dftb-plus-user at dftb-plus.info
> Subject: [DFTB-Plus-User] Band gap of graphene
> Message-ID:
> <
> CAJkCsLniabiAbh88P+29h7-6+rCyCG4FMEtL8wOQoVSWzN8YoA at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear DFTB+ community members,
>
> Following the DFTB+ manual and recipes, I set up the optimization
> calculation for graphene. When I have plotted the DOS, instead of attaining
> a zero-band-gap semiconductor, I found an insulator with ~3 eV gap. I have
> tried with both mio and 3ob SKF files. I have attached the input and DOS
> for the reference.
>
> It would be a great help for me if any one of you can point out the
> mistake.
>
> I have seen many papers using DFTB+ to study Graphene/G-NRs/G-QDs. So, I
> hope at least somebody can provide their input file and the corresponding
> SKF files to help me to start a new project.
>
> Thanking you for your support,
> Sincerely,
> Chaitanya Sharma.
>
> P. S.: I have already seen all the threads starting from 2007 to 2014 (and
> I have been following the forum from the last 2 months) and I couldn't find
> a problem of this kind (except one and which is unanswered). From recent
> threads I found that,* Dr. Anusha and Dr. B?lint Aradi* are discussing on
> GNRs, so I request them to help me in this regard, if they can.
>
>
>
>
>
>
>
> ********************************************************
> *Chaitanya Sharma,*
> *Prof. Pati'*s group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
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> ------------------------------
>
> Message: 2
> Date: Tue, 08 Jul 2014 16:34:41 +0200
> From: Gabriele Penazzi <gabriele.penazzi at bccms.uni-bremen.de>
> To: dftb-plus-user at dftb-plus.info
> Subject: Re: [DFTB-Plus-User] Band gap of graphene
> Message-ID: <53BC0181.1030309 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On 07/08/2014 04:26 PM, SRKC Sharma Yamijala wrote:
> > Dear DFTB+ community members,
> >
> > Following the DFTB+ manual and recipes, I set up the optimization
> > calculation for graphene. When I have plotted the DOS, instead of
> > attaining a zero-band-gap semiconductor, I found an insulator with ~3
> > eV gap. I have tried with both mio and 3ob SKF files. I have attached
> > the input and DOS for the reference.
>
> Dear Chaitanya Sharma,
>
> you're maybe looking at the wrong energy, deep in conduction band.
> I've run your input file and the characteristic Dirac cone is there as
> it should. You have to look at the Fermi energy, which is indicated at
> the bottom of the detailed.out file.
>
> Best Regards,
> Gabriele
>
>
> >
> > It would be a great help for me if any one of you can point out the
> > mistake.
> >
> > I have seen many papers using DFTB+ to study Graphene/G-NRs/G-QDs. So,
> > I hope at least somebody can provide their input file and the
> > corresponding SKF files to help me to start a new project.
> >
> > Thanking you for your support,
> > Sincerely,
> > Chaitanya Sharma.
> >
> > P. S.: I have already seen all the threads starting from 2007 to 2014
> > (and I have been following the forum from the last 2 months) and I
> > couldn't find a problem of this kind (except one and which is
> > unanswered). From recent threads I found that,*Dr. Anusha and
> > Dr. /B?lint Aradi/* are discussing on GNRs, so I request them to help
> > me in this regard, if they can.
> >
> >
> >
> >
> >
> >
> >
> > ********************************************************
> > *Chaitanya Sharma,*
> > *Prof. Pati'*s group,
> > Chemistry and Physics Materials unit,
> > JNCASR, BANGLORE,
> > Lab:: (080-2208) 2581, 2809
> > https://sites.google.com/site/sharmasrkcyamijala/
> > *********************************************************
> >
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at dftb-plus.info
> > http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
>
> --
> Dr. Gabriele Penazzi
> BCCMS - University of Bremen
>
> http://www.bccms.uni-bremen.de/
> http://sites.google.com/site/gabrielepenazzi/
>
> phone: +49 (0) 421 218 62337
> fax: +49 (0) 421 218 62770
>
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> ------------------------------
>
> Message: 3
> Date: Wed, 9 Jul 2014 11:21:16 +0530
> From: SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> To: dftb-plus-user at dftb-plus.info
> Subject: Re: [DFTB-Plus-User] Band gap of graphene
> Message-ID:
> <CAJkCsLkkXh_iwU2uM=fqLTYvdx80kijzx8E7=
> 1fB1Q+FecXMyg at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all,
>
> Band gap problme is solved (I have been interpreting the results in a wrong
> manner for the last few days [I was plotting with wrong Fermi-energy
> value]. Kindly, excuse me in this regard.), but I need to know whether the
> SCC convergence is going correctly or not. Every "Geometry step" is getting
> completed by running only one SCC iteration. In manual example it is not
> so. Kindly, help me.
>
> The last few lines of the output of my system are as below:
>
>
>
> ********************************************************************************
> ** Geometry step: 25, Lattice step: 10
>
> ********************************************************************************
>
> iSCC Total electronic Diff electronic SCC error
> 1 -0.55899164E+02 0.00000000E+00 0.20237145E-11
>
> Total Energy: -54.9846405060 H
> Total Mermin free energy: -54.9846405060 H
> Volume: 0.171654E+05 au^3
> Pressure: 0.854991E-09 au 0.251547E+05 Pa
> Maximal force component: 0.600174E-05
> Maximal Lattice force component: 0.244084E-04 au
> >> Charges saved for restart in charges.bin
>
>
> ********************************************************************************
> ** Geometry step: 26, Lattice step: 10
>
> ********************************************************************************
>
> iSCC Total electronic Diff electronic SCC error
> 1 -0.55899164E+02 0.00000000E+00 0.20237145E-11
>
> Total Energy: -54.9846405060 H
> Total Mermin free energy: -54.9846405060 H
> Volume: 0.171654E+05 au^3
> Pressure: 0.854991E-09 au 0.251547E+05 Pa
> Maximal force component: 0.600174E-05
> Maximal Lattice force component: 0.244084E-04 au
> >> Charges saved for restart in charges.bin
>
> Geometry converged
>
>
> 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 8, 2014 at 7:56 PM, SRKC Sharma Yamijala <
> sharmajncasr at gmail.com
> > wrote:
>
> > Dear DFTB+ community members,
> >
> > Following the DFTB+ manual and recipes, I set up the optimization
> > calculation for graphene. When I have plotted the DOS, instead of
> attaining
> > a zero-band-gap semiconductor, I found an insulator with ~3 eV gap. I
> have
> > tried with both mio and 3ob SKF files. I have attached the input and DOS
> > for the reference.
> >
> > It would be a great help for me if any one of you can point out the
> > mistake.
> >
> > I have seen many papers using DFTB+ to study Graphene/G-NRs/G-QDs. So, I
> > hope at least somebody can provide their input file and the corresponding
> > SKF files to help me to start a new project.
> >
> > Thanking you for your support,
> > Sincerely,
> > Chaitanya Sharma.
> >
> > P. S.: I have already seen all the threads starting from 2007 to 2014
> (and
> > I have been following the forum from the last 2 months) and I couldn't
> find
> > a problem of this kind (except one and which is unanswered). From recent
> > threads I found that,* Dr. Anusha and Dr. B?lint Aradi* are discussing on
> > GNRs, so I request them to help me in this regard, if they can.
> >
> >
> >
> >
> >
> >
> >
> > ********************************************************
> > *Chaitanya Sharma,*
> > *Prof. Pati'*s group,
> > Chemistry and Physics Materials unit,
> > JNCASR, BANGLORE,
> > Lab:: (080-2208) 2581, 2809
> > https://sites.google.com/site/sharmasrkcyamijala/
> > *********************************************************
> >
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>
> End of DFTB-Plus-User Digest, Vol 78, Issue 3
> *********************************************
>
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