QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on January 20, 2015, 06:49

Title: VB bloch states
Post by: ams_nanolab on January 20, 2015, 06:49

How to get the bloch states for the VB. As it happens the relative band index cannot be set negative (-1) from the Bloch state analysis in the script generator.

Title: Re: VB bloch states
Post by: Umberto Martinez on January 20, 2015, 09:23

The quantum number in the Bloch state analysis is indeed the band index, i.e. it cannot be negative but its range is from zero to the total number of bands.
You have to identify the band index of your valence band from simple math (see for example the Bloch state chapter of this tutorial http://quantumwise.com/documents/tutorials/latest/GrapheneBloch/index.html/chap.blochstates.html) or from your bandstructure.

Title: Re: VB bloch states
Post by: Umberto Martinez on January 22, 2015, 09:08

This is not a k-point sampling. Here you enter the factional coordinate of the k point you want to calculate the Bloch state.