mBJ-tutorial
Tutorial of mBJ calculation in VASP
You need to install vaspkit first https://vaspkit.com/
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(I) structure relaxation
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(II) PBE band calculation based on the relaxed structure
- (a) self-consistent (SCF) calculation [10_scf_cal].
- (b) band calculation based on converged charge density at (II-a) [11_band_cal].
- Use vaspkit to generate KPATH.in
vaspkit -task 303 mv KPATH.in KPOINTS
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(III) MBJ band calculation based on step (II).
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(a) PBE SCF calculation with zero weight k-points.
- (1)Copy the IBZKPT at step (II-a) into KPOINTS
- (2) Find all k-points from OUTCAR at step (II-b) and add to the KPOINTS with zero weight.
- Be careful that you should copy the k-point 'k-points in reciprocal lattice and weights' instead of 'k-points in units of 2pi/SCALE and weight' in OUTCAR
INCAR
ISTART=0 ICHARG=2
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(b) MBJ SCF calculation with zero weight k-points base on (III-a)
INCAR
ISTART=1 ICHARG=0 ###MBJ: METAGGA=MBJ LASPH=.TRUE. #CMBJ=XXX(1.3)
- (c) Post-processing for band ploting
- Copy the Line-Mode KPOINTS from (II-b)
- Delete the k points with weight in EIGENVAL
- Ploting
vaspkit -task 211 python band.py
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