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The VASP parameters of MBJ band gap calculations? #287

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szl666 opened this issue May 17, 2023 · 1 comment
Open

The VASP parameters of MBJ band gap calculations? #287

szl666 opened this issue May 17, 2023 · 1 comment

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@szl666
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szl666 commented May 17, 2023

Hello, I downloaded the database name "dft_3d" and randomly calculated the MBJ band gaps of 100 structures for testing. However, the mean absulute error between the MBJ band gaps calculated by me and that in database was 0.15 eV. I think this may due to different INCAR and KPOINTS settings of VASP calculations, could you provide the INCAR and KPOINTS files when calculating these MBJ band gaps ?

@knc6
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knc6 commented Jul 4, 2023

You can find many of the raw input/output files here:
https://figshare.com/projects/JARVIS-DFT_TBmBJ/84020

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