Can this code be used with HSE(Hybrid-DFT) calculations in VASP?

[agoyal06]

Hi,

Can this code be used with Hybrid functional calculations (HSE06 for example) in VASP?

I tried and don't think the recipe for PBE works for HSE?

Because, we probably cannot do non-self consistent (nscf) calculation in HSE (with VASP). For band structure plotting in HSE we typically add additional K-points (with weight zero) along high symmetry directions on top of scf KPOINTS, and then do a scf calculation with new KPOINTS file.

Wondering if some similar recipe can be used with this code to calculate band effective masses with HSE calculations in VASP?

Will appreciate any help and suggestions.

Thanks, Anuj

[agoyal06]

Don't worry. I figured it out.

Here are the steps to follow:

1. Do HSE scf run with VASP.
2. Copy IBZKPT from step 1 to KPOINTS file, and add additional KPOINTS as desired and generated by "emc.py input_file" with weight zero.
3. DO HSE scf run using new KPOINTS file (with additional KPOINTS).
4. Calculate band effective masses using emc.py input_file EIGENVAL, but make sure to keep only those eigenvalues in EIGENVAL file that correspond to KPOINTS generated from "emc.py input_file"

[afonari]

Nice!