HSE band structure does not commensurate with GGA result

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HSE band structure does not commensurate with GGA result

Postby 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!
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