Hello,

I'm running a CASTEP calculation using Materials Studio and encountered something confusing regarding the k-point settings.

For both the SCF and DOS calculations, I explicitly set the k-point grid to 4×4×4. However, when I check the result file (specifically the .kptaux file), it appears that the SCF k-points are listed as 4×4×4, while the DOS k-points are shown as 6×6×6.

I’ve attached screenshots showing the k-point settings used in the calculation as well as the relevant part of the .kptaux  file for reference.

Why is the DOS calculation using a 6×6×6 grid when I clearly set it to 4×4×4?

Thank you in advance for any clarification.