mBJ-tutorial

Tutorial of mBJ calculation in VASP

You need to install vaspkit first https://vaspkit.com/

• (I) structure relaxation

• (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

• (III) MBJ band calculation based on step (II).

  • (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

  • (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