[DFTB-Plus-User] Calculation is not finished

u3129004 at edu.gifu-u.ac.jp u3129004 at edu.gifu-u.ac.jp
Thu Jan 21 12:29:22 CET 2016


Dear Dr.Gabriele,

Thank you very much for your teaching.

Many thanks,
Kazuma

----- Original Message -----
> Dear Kazuma,
> 
> No, you should first relax your system with a periodic dftb 
calculation, as a whole. Otherwise I do not understand which boundary 
conditions you would impose on point 3.
> 
> Your system is pristine, you only have to relax a supercell and then 
you can use the relaxed one to build the ribbon. This is also explained 
in the tutorial I linked you.
> 
> Sent from my iPad
> 
> > On 21 Jan 2016, at 05:49, <u3129004 at edu.gifu-u.ac.jp> <u3129004 at edu.
gifu-u.ac.jp> wrote:
> > 
> > Dear Dr. Gabriele,
> > 
> > Thank you very much for yor advice.
> > 
> > Yes. I would like to calculate the transmission for this system 
relaxed 
> > by conjugate gradient method. So the process is like following?
> > 
> > 1. contact calculation of relaxed source by using dftb_in.hsd.source 
> > which includes "Driver= ConjugateGradient"
> > 2. contact calculation of relaxed drain by using dftb_in.hsd.drain 
which 
> > includes "Driver= ConjugateGradient"
> > 3. calculation of relaxed device's geometry
> > 4. calculation of transmission by uploading the geometry of device 
and 
> > contacts, and using dftb_in.hsd.device
> > 
> > Thank you very much in advance,
> > Kazuma
> > 
> > 
> > ----- Original Message -----
> >> Dear Kazuma,
> >> 
> >> are you aware that you are trying to relax the system during the
> >> transport calculation? In such a system you should relax just a 
unit
> >> cell and build your device+leads configuration starting from that.
> >> 
> >> The scc part for such a ribbon should take no longer than few 
minutes
> > on
> >> any machine.
> >> 
> >> 
> >> 
> >>> On 01/20/2016 07:12 AM, u3129004 at edu.gifu-u.ac.jp wrote:
> >>> Dear DFTB+ user,
> >>> 
> >>> Now I am calculating the transmission for armchair graphene
> > nanoribbon 
> >>> terminated by hydrogen. I think this system is not so large, but 
it 
> >>> takes very long time. It is repeating "COMPUTING DENSITY MATRIX" 
and
> > "
> >>> SOLVING POISSON EQUATION". I attached my input file.
> >>> 
> >>> It would be very helpful if you could give me any advice.
> >>> 
> >>> Thank you very much in advance,
> >>> Kazuma
> >>> ---------------------------------------------------
> >>> Kazuma KIHIRA
> >>> Environmental & Renewable Energy Systems Division
> >>> Graduate School of Engineering, Gifu University
> >>> E-mail:u3129004 at edu.gifu-u.ac.jp
> >>> ---------------------------------------------------
> >>> 
> >>> 
> >>> 
> >>> _______________________________________________
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> >>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >>> https://mailman.zfn.uni-bremen.de/cgi-bin/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
> >> mobile: +49 (0) 151 19650383
> >> _______________________________________________
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> >> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

> > 
> > 
> > 
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