Extended Huckel Basis set

[abhishek77492652]

How to set the basis set in extended Huckel model and what should be the corresponding vacuum level value ?

[Petr Khomyakov]

The Huckel model parameters is set in the corresponding Calculator in the VNL.  If you do calculations for a bulk system, there is no vacuum level, since there exists no vacuum in an infinite periodic solid. One should, for example, create a surface to have it.

[abhishek77492652]

But if we work on device then we need the vacuum level value . How to set the vacuum level for device consists of MoS2 (what is the value of vacuum level for Mo and S) ?

[Petr Khomyakov]

I believe the vacuum level is determined during self-consistently calculation of your device.  I do not think you can separably define two vacuum levels for Mo and S in the MoS2-based device. It is possible for single, isolated atoms that do not interact with each other.