I have a 2D system (InSe) with a vacuum distance of 55 Bohr and I choose the CUTBox to be 52.

- Code: Select all
`% CUTBox`

0.00 | 0.00 | 52.00 | # [CUT] [au] Box sides

%

Then I choose it to be

- Code: Select all
`% CUTBox`

0.00 | 0.00 | 54.00 | # [CUT] [au] Box sides

%

and there were some big differences at some k-points. After doing the interpolation, the band with CUTBox of 54 is the one that seems correct. What is the criterium to choose the CUTBox sizes? I thought it was just a little less than the vacuum size.

Thank you,

Fabio