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Dear fellows,

I usually use the same number of KPOINTS in the PBE SCF run and the following HSE06 SCF run (for instance, 12x12x1 on both). In this system I am studying now, I mistakenly did the PBE SCF with 30x30x1 KPOINTS and the HSE06 SCF with 12x12x1 KPOINTS.
My questions are:
1) Does it hurt the HSE06 calculations when I do this?
2) If not, do I get any benefit from running the PBE SCF calculation with more KPOINTS than the following HSE06 calculation?

Best regards,
Lira.

Hi Lira,

What system are you looking at? Could you attach your INCAR, POSCAR, KPOINTS, and OUTCAR files?

1) It's unlikely to ruin your results but we do not recommend it. It creates a different CHGCAR, so it changes your HSE06 results. How is not so clear.
2) You don't get any particular benefit. You would have to test to see if there were any advantages or disadvantages. It is safest to consistently use the same KPOINT mesh.

Best wishes,

Chris

Hi Chris,

Thank you for the information. I will redo the calculations with the same number of KPOINTS to be safe.

Best regards,
Lira.

Hi Lira,

You're welcome. Did this answer your question?

Best,

Chris