[DFTB-Plus-User] Problem in Solving (100) silicon electrodes using DFTB+

n.salami at srbiau.ac.ir n.salami at srbiau.ac.ir
Fri Oct 11 06:23:14 CEST 2013

Dear users,
Good time,

I have built an xyz file of a model, as described below, to calculate the
transport properties of an SiNW in 100 direction ,where the electrodes are
SiNW in 100 direction.
I built the model by cutting silicon bulk such as I had 10 unitcells in x
direction and 3 unitcells in y and z direction by vmd software


and I have generated the xyz file with the precision of 10e-2 Angstroms.
and then I have passivated by hydrogen.
I got 8 layers of Si, 2 unitcells, for  the source and drain
contacts,seprately , and I got 6 unitcells for the device.
I have built the gen format of geometry by xyz2gen script.
Then, I ran the file without minimization, since I calculated the
coordinates precisely.
However, complying all the model generation rules for this software, when
I solved the electrodes by DFTB+, I faced the error below:

"Contact 1 does not consist of two rigidly shifted layers.”

I appreciate your consideration in anticipation.

Nadia Salami

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