QuantumATK > General Questions and Answers

How to deal with 2 different electrode?

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renren123123:
I have calculated a model of two different electrode system, and I have obtained some results such as current ,transimission and DOS, however, I am going to get more results such as MPSH,LDOS, charge density and so on, I face to a large problem: originally 2 different electrode unit cell with different coordinates especially along z direction will overlap in VNL due to its lattice consist, how to deal with this?
thank you very much!!!

Nordland:
First of all, it is a good idea to the notes on heterogeneous twoprobe geometry
which can be found in the online manual here.
Scroll down to the Notes section and read this section and if you still have questions after reading this part.
Then I can perhaps take a look at your problem with you :)

P.S: Despair not, it is only the first couple of times It is tricky to setup a heterogeneous twoprobe, and there should not be any problem with your systems :)

Edit:
Updated link.

renren123123:
Thank you for your advice! however, I still face to a problem:how to define right electrode unit cell
for example [[ 30.0000000,  0.        ,  0.        ],
                       [ 0.        ,  30.0000000,  0.         ],
                       [ 0.        ,  0.        ,  5.06373621 ]]*Angstrom
we only can define it from origin point 0, it will display: left and right electrode unit cell will overlap in
VNL!!! How to define right electrode unit cell not from origin point 0?

Hasan Sahin:
ATK aligns the first atom of scattering region and last atom of electrode automatically. What do you mean by saying " left and right electrode overlap in vnl".

Nordland:
Hey renren123123.

As Hasan Sahin says.
You simply define the two electrodes as they were alone in the world. Then when you create your twoprobe you will set those equivalent_atoms,
and then ATK will align the geometry into a complete twoprobe, and the electrodes will not overlap in VNL, but be aligned according to the equivalent atoms as described in the manual section.

If you want, I can try to make a minature example for you of this, so you can see it.

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