Hello everyone,
The calculation of band structure typically follows these steps:
Step 1: Optimize the structure.
Step 2: Perform an SCF calculation.
Step 3: Read the CHGCAR from the SCF calculation and run a non-self-consistent (NSCF) calculation.
When performing band structure calculations using hybrid functionals, is it acceptable to use PBE for the SCF step? Or must the hybrid functional be employed for both the SCF and NSCF calculations?
Looking forward to your reply. Thanks!