[DFTB-Plus-User] Problem in Solving (111) Au electrodes using DFTB+

n.salami at srbiau.ac.ir n.salami at srbiau.ac.ir
Thu Oct 10 18:45:18 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 (8,0) SWCNT ,where the electrodes are (111) Au.
I got 6 layers of Au, [ABCABC], for source and drain contacts, and I got
an extended molecule of [ABCAB-CNT-BCABC].
I have calculated the coordinates of Gold electrodes using the coordinates
for gold FCC crystalline structure, and thereby generated the xyz file
with the precision of 10e-2 Angstroms.
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.”

Moreover, could you please either advise if I may possibly have the
Slater-Koster parameters for Au electrodes, or provide me with a simply
solved example using DFTB+NEGF in which the channel and electrodes are not
the same materials.

I appreciate your consideration in anticipation.

Nadia Salami

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