I am following the process for doing band structure calculation as described by admin in forum previously.For GaSb when I am using a 8 atom cubic unit cell I am not getting a good band structure.The band structure is not smooth. Surprisingly even there is no gap in the band structure!!Though the MBJLDA scf calculation gives a energy gap at Gamma point. But in the next step when I am doing the band structure calculation copying IBZKPT to KPOINTS and addind the kpoint of the path with zero weight there is partial occupancy at the Gamma point which I saw in OUTCAR. The INCAR I used for band structure is as follows:
SYSTEM=GaSb
ISTART=1
ICHARG=11
ISMEAR=0
SIGMA=0.01
EDIFF=1E-7
METAGGA=MBJ
LASPH=.TRUE.
For KPOINTS file for direction GM to X I added 6 extra points with zero weight.
More over when I am using a 2 atom primitive unit cell following the same procedure, I am getting a good band structure. It would be very helpful if I get some help from here in this regard.
Thank you
Sagar
MBJLDA Band Structure
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Re: MBJLDA Band Structure
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