[DFTB-Plus-User] Calculation is not finished

[Gabriele Penazzi]

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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-- 
--
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
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