Extraction of Tight Binding hamiltonian from ATK ???

[ams_nanolab]

How can I see the tight binding Hamiltonian elements for a particular system (say Bi2Te3 quintuple or MoS2 monolayer) from ATK?? 

[Anders Blom]

I'm not sure what you are looking for. Do you want the Hamiltonian used in ATK, or you want to fit a tight-binding model for these materials? The first is possible, although if you are using a tight-binding model then you basically already know what the Hamiltonian is, because it's defined by the model. The second is a big task, and nothing you just obtain just like that.

[ams_nanolab]

I want to get the elements of the TB Hamiltonian that ATK uses, with it I am looking to do NEGF calculations. How to save the Hamiltonian matrix from ATK???

[kstokbro]

see the post:
http://quantumwise.com/forum/index.php?topic=1548.0