Re: [Wien] How to assign kz to slab bands?

Dear Lukasz , I am not aware of fold2Bloch ever being used for supercells with vacuum. So, you are welcome to try but I am skeptical (same as Peter). Another option would be to plot "fat" bands with a higher weight assigned to surface atoms. Best regards, Oleg > -Original Message- >

Re: [Wien] How to assign kz to slab bands?

Yes, I know. But usually the model is to make a supercell (without vacuum) and put some impurity into it. Then you can fold the supercell back becaus it is a multiple of the small unit cell, and find bulk and impurity bands. In your case, you don't have just a supercell, but a supercell +

Re: [Wien] How to assign kz to slab bands?

Dear Prof. Blaha, Thank you for the comment. fold2Bloch might be exactly what I need! There are papers where it is mentioned in relation to ARPES. Best, Lukasz On 2024-02-24 16:05, Peter Blaha wrote: Hi, There is no automatic tool for this. I detected surface states by an analysis