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General Questions and Answers / Question about the distances in the SlaterKosterTable
« on: October 20, 2023, 09:46 »
Dear sir,
I'm doping DFTB calculations based on user specified Slater-Koster matrix according to https://docs.quantumatk.com/tutorials/slater_koster/slater_koster.html#slater-koster-tight-binding-models-in-atk-se.
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.
Looking forward to your replies. Thanks a lot.
I'm doping DFTB calculations based on user specified Slater-Koster matrix according to https://docs.quantumatk.com/tutorials/slater_koster/slater_koster.html#slater-koster-tight-binding-models-in-atk-se.
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.
Code
# 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) ]