[DFTB-Plus-User] Warning: [zmultdns] matrices don't match

[Gabriele Penazzi]

On 05/05/2014 01:09 PM, Enlong Liu wrote:
> Dear all,
>
> I am new to DFTB+NEGF and I want to calculate the transmission 
> function and current through BNT-Ag contact. I finished calculating 
> the BNT and Ag contact separately. When doing the calculation for 
> device, there is always a warning saying that " WARNING (zmultdns): 
> matrices don't match ". And the computing of density matrix stops. So 
> I want to ask you all, what is wrong with my input file? Is there any 
> way to solve this problem?

Dear Enlong Liu,

this is usually due to a wrong partitioning of the structure in 
principal layers or in contact/device.
If you use principal layers, try a test by using a single layer for the 
whole device (i.e. FirstLayerAtoms = 1). If it doesn't help, verify that 
the device and contact regions are built according to instructions

Best,

Gabriele

>
> Thanks a lot for your help!
>
> Best regards,
> -- 
> Faculty of Engineering at K.U. Leuven
> BIOTECH at TU Dresden
> Email:liuenlong20 at gmail.com <mailto:liuenlong20 at gmail.com>; 
> enlong.liu at student.kuleuven.be 
> <mailto:enlong.liu at student.kuleuven.be>; 
> enlong.liu at biotech.tu-dresden.de <mailto:enlong.liu at biotech.tu-dresden.de>
> Mobile Phone: +4917666191322
> Mailing Address: Zi. 0108R, Budapester Straße 24, 01069, Dresden, Germany
>
>
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-- 
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
fax: +49 (0) 421 218 62770

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