HSE band structure does not commensurate with GGA result

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


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Kester
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HSE band structure does not commensurate with GGA result

#1 Post by Kester » Fri Sep 29, 2017 8:27 am

Dear All,

I am having difficulty in obtaining HSE06 calculated band structures that commensurate with my GGA calculated band structure.
I have written up my problems and was ready to submit, but this portal prompted me to log-in again, hence I lost all my text.

In short, I have obtained a good band structure plot using the GGA-PBE method, but as with most other semiconducting material, the band gap is underestimated. I wanted to use HSE to predict a more reasonable band structure with a better band gap.

I have followed the recommended procedure for HSE06 calculations, by using the GGA-calculated WAVECAR and CHGCAR files to initiate my HSE calculations. For the subsequent HSE band structure calculations, I have also copied IBZKPT into the KPOINTS file.

I was concerned that it might be due to the low cutoff energy (or k-point grid size) used, however, none of my attempts showed acceptable results.
I tried uploading the plots here, but I received this "Sorry, the board attachment quota has been reached". So I have uploaded the plots here instead:
https://drive.google.com/open?id=0B7ym8 ... kxhbUJ2YWc

Could anyone please shed further light on this matter?
I can provide INCAR details if needed.

Thank you in advance!
Kester

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Re: HSE band structure does not commensurate with GGA result

#2 Post by support_vasp » Wed Sep 11, 2024 3:45 pm

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.

Best wishes,

VASP


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