Hello Enamullah khan,

I also have the same question.

Did you find some answer?

Hi Shoaib.

Yes, I got the solution. You need to put some additional tag in your scf INCAR file. e.g. METAGGA, LMIXTAU, LASPH etc. More detail can be found in VASP manual.

Hope this would be fine.

Thanks alot!

can someone share sample of KPOINTS for MBJ?

Thanks in advance

Hi Emanuallah Khan

If I want to perform SCAN calculation which LMIXTAU value should I take and why?

Thanks

So far I saw to use SCAN you need to add the following in the INCAR file

METAGGA = SCAN

LASPH = .TRUE

LMIXTAU=.FALSE.

And if you want to select the SCAN + rVV10 functional of Peng et al. we have to set:

METAGGA = SCAN

LUSE_VDW = .TRUE.

BPARAM = 15.7

LASPH = .TRUE

Ref:Article SCAN: Strongly Constrained and Appropriately Normed Semiloca...

You can find a procedure and input files in the following links

Procedure: https://mattermodeling.stackexchange.com/questions/1997/mbj-lda-band-structure-calculation-using-vasp

Inputs: https://github.com/Kohn-X/MBJ_cal