[DFTB-Plus-User] Problem with :Relative Poisson Error: NaN"

[Enlong Liu]

Dear DFTB+ users,

I want to calculation the transmission function of a contact made of Si
slab and BNT. But in the output file, the "Relative Poisson Error" term
gives NaN, instead of a number which is under the tolerance I set in the
input file. And thus the transmission function gives NaN as well. Could any
one tell me where the problem comes from?

In the attachment are relative files I used to do the calculation,
including input, output, tunnelling data and the geometry file.

By the way, the input file works for previous calculation for the contact
made of Ag and BNT, I just changed the structure and the corresponding
partition and numbering of the geometry.

Thanks a lot for your help!

Best regards,

-- 
Faculty of Engineering at K.U. Leuven
BIOTECH at TU Dresden
Email: liuenlong20 at gmail.com; enlong.liu at student.kuleuven.be;
enlong.liu at biotech.tu-dresden.de
Mobile Phone: +4917666191322
Mailing Address: Zi. 0108R, Budapester Straße 24, 01069, Dresden, Germany
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