MBJLDA Band Structure

Queries about input and output files, running specific calculations, etc.


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sagarinphysics
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MBJLDA Band Structure

#1 Post by sagarinphysics » Thu Oct 30, 2014 3:05 pm

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

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Re: MBJLDA Band Structure

#2 Post by support_vasp » Thu Sep 12, 2024 7:09 am

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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