Width in DOS

ASE
,
1

Hi,

I’m working on some density of states calculation for a carbon system of twisted bilayer graphene and alkali metals. Inside of the get_dos() function there is a parameter called width. I tried with some different values for the width and the DOS plots are quite different. I want to know how can I choose the optimal value of the width for DOS calculations?

Thank you!

2

Hi andres,

There isn’t an optimal value. If you have a small width, you’ll get many peaks and it’ll be ugly. Then you can use a larger width to get a continuous function. The more k-points you use, the smaller width you can use and still get a continuous-looking function.