How to draw band gap of sillicon from resulst

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.

Re: How to draw band gap of sillicon from resulst

Postby Nguyen_Oanh » Fri Sep 23, 2016 4:37 am

Thank you very much Ryan Hurt.
I am sorry because I still ask you about the structure factor. I calculated for Si 222- Gaussian, I want to find the structure factor of Si. I see in expval.data consist the density and the structure factor. The density have two set with set 1 for electron and set 2 for hole. Structure factor also have these sets of particles. So , How to the way to determine the structure factor of Si from density data or the particlar electron density in the density and the structure factor sets in expval.data.
Have I use the fourier transform for electron density (or density with both electron and hole) data to study about structure factor?
If I want to calculate the structure factor from the structurefactor data then I should calculate how to the way. Can you help me to analyse detail information about the calculation method? because I read in manual but I don't see the this detail information. It is very important for me.
Yours sincerely!
Nguyen_Oanh
 
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