usnistgov / jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gbeY
https://pages.nist.gov/jarvis/
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The VASP parameters of MBJ band gap calculations? #287

Open szl666 opened 1 year ago

szl666 commented 1 year ago

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 commented 1 year ago

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