I employed PBE,HSE06 and GW0 to calculate the band stucture of a monolayer mateiral.
PBE and GW0 (NELM=4,based on PBE ) predicted the monolayer was metallic.However, HSE06 predicted the monolayer to be a semiconductor with a gap of about 0.1 eV. The band stucture based on HSE06 was calculated in two ways(with wannier90 and without wannier90), and they both gave same results.
I am confused. I don't know which result I should trust. Could you please give me some help?
very different band structure from HSE06 and GW
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caesarmu
very different band structure from HSE06 and GW
Last edited by caesarmu on Sat Nov 30, 2013 5:26 am, edited 1 time in total.
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support_vasp
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Re: very different band structure from HSE06 and GW
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