[DFTB-Plus-User] Calculation is not finished

[Gabriele Penazzi]

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
>>> ---------------------------------------------------
>>> 
>>> 
>>> 
>>> _______________________________________________
>>> 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
> 
> 
> 
> _______________________________________________
> 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