[Pw_forum] Silicon HSE - Valence band level

[DHIRENDRA VAIDYA]

Thanks.

On Fri, Oct 30, 2015 at 3:21 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> 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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>    Giuseppe Mattioli
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-- 
--
Dhirendra
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