Bandstructure by hybrid functional
Posted: Tue Dec 21, 2021 1:20 pm
Dear All,
For calculation of bandstructure using hybrid functional, I follow the procedure 2 of vasp wiki wiki/index.php/Si_HSE_bandstructure
1- standard DFT
2-hybrid calculation with wavecar (rocommend to be from step and not from hybrid calculation) and modified KPOINTs file
My question is that: is it possible in step 2 to allow also ionic relaxation by provide NSW>1. Most researcher use NSW=0. Howvere, aditional ionic relaxation by hybrid functional may also affect.
Many thanks in advance,
Ibrahim
For calculation of bandstructure using hybrid functional, I follow the procedure 2 of vasp wiki wiki/index.php/Si_HSE_bandstructure
1- standard DFT
2-hybrid calculation with wavecar (rocommend to be from step and not from hybrid calculation) and modified KPOINTs file
My question is that: is it possible in step 2 to allow also ionic relaxation by provide NSW>1. Most researcher use NSW=0. Howvere, aditional ionic relaxation by hybrid functional may also affect.
Many thanks in advance,
Ibrahim