[DFTB-Plus-User] Calculation is not finished

[u3129004 at edu.gifu-u.ac.jp]

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
> > ---------------------------------------------------
> > 
> > 
> > 
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > 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
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

>