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-
> Fr
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 + vac
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 of
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