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Messages - issac7

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Thanks for replying. Sorry for the unclear question. The "d" I put earlier means the <distances=...> in the code. I am confused that the distances that determined the offsite hopping matrix fall out of the nearest atomic distance.

Dear sir,
I'm doping DFTB calculations based on user specified Slater-Koster matrix according to
Here is my question: what does the distance "d" stands for? 
I'm confused because the specified d is actually out of the nearest distance between atoms.
# Setup list of distances
epsilon = numpy.linspace(-0.20, 0.20, 41)
distances = [ d_n1*(1.0+x) for x in epsilon ] + [ 0.5*(d_n1+d_n2) ]
Looking forward to your replies. Thanks a lot.

General Questions and Answers / SK TB models
« on: October 17, 2023, 08:39 »
Dear sir,
      Can i perform a next-nearest-neighbor or third-nearest-neighbor hopping calculation by specifying the hopping energy v.s. distance in Slater-Koster tight-binding models using ATK? Or it is just limited to the nearest form in Slater-Koster Table?
      Looking forward to ur reply.


Press R, or Viewer>View>R

Fortunately very easy :-) By pressing R on the keyboard, spatial regions are toggled on/off, both in the Builder and Viewer. You have to ensure that the 3D view is in focus by left-clicking in it with the mouse first. The option is also available in the menu, under Viewer>View

Thank you very much! The tip is greatly helpful!

Dear sir,
        I'm using ATK 2022.12. When I was analyzing the transmission eigenstate using viewer, I found that the device_configuration was automately loaded. The problem is I couldn't find a way to delete the spatial regions, which makes the cut-plane hiddened.
        I try to load the hdf5 file using 2022.03, while it couldn't be loaded due to different version issue.
        Could u help me on this query? Thanks a lot.

Hello all:
              I'm trying to build a p-n junction (I dope 4 units as p-type, and 8 units as n-type) in the source region, while ATK Builder tool recognizes only the first unit as source.
              Is that possible designing a p-n junction in the source region? Glad if you can help.

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