[Pw_forum] Silicon HSE - Valence band level

[Giuseppe Mattioli]

Dear Dhirendra

> HSE06 should improve conduction band levels, why is
> it changing the valence band too?

Why do you think so? Your ideas on DFT approximation levels seem a bit confused...
You may want to read these enlightening articles:

Cohen, A. J.; Mori-Sànchez, P.; Yang, W. Science 2008, 321, 792.
Mori-Sànchez, P.; Cohen, A. J.; Yang, W. Phys. Rev. Lett. 2008, 100, 146401.

HTH
Giuseppe


On Friday, October 30, 2015 02:18:09 PM DHIRENDRA VAIDYA wrote:
> Hi,
> 
> I am doing Silicon bulk calculations to determine the valence band level
> w.r.t average electrostatic potential. When HSE is used I am getting
> valence band maximum closer to the average electrostatic potential by 0.3eV
> which is significant. HSE06 should improve conduction band levels, why is
> it changing the valence band too? I am using occupations as fixed to
> determined the valence band level.
> 
> --
> Dhirendra
> IIT Bombay

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