[DFTB-Plus-User] waveplot

[Gabriele Penazzi]

On 03/08/2014 06:49 AM, n.salami at srbiau.ac.ir wrote:
> Dear dftb+ users,
>
> Good time,
>
> I want to know which orbitals carry the current after running by
> DFTB+NEGF.
> I thought that I can plot the charge density with waveplot, but when I
> wrote "WriteEigenvectors" and "WritedetailedXML" in dftb_in.hsd.device
> after "WriteTunneling", I have faced to an error.
>
> Could you help me about this, Please?

Dear Nadia,

you probably refer to eigenchannels. There is not a public feature to
plot eigenchannels in DFTB+NEGF.
You can not plot directly eigenvectors because they are not in general
available from a NEGF calculation, hence the error.

Gabriele


>
> Thanks in advance,
> Kind Regards.
> Nadia
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-- 
Dr. Gabriele Penazzi
BCCMS - University of Bremen

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