[Sax-project-users] HF

[Giovanni Bussi]

Dear Ali,

I am not an expert of TiO2. Anyway, it is normal that the HF gap is
much larger than the GW gap. Also, usually GW results are more
sensitive to input parameters than HF results. Thus, I would say that
the GW is more likely to be unconverged.

Are there already results in the literature obtained using these
methods for TiO2?

Giovanni

On Wed, Jan 6, 2010 at 12:00 PM,  <kazempoor at ph.iut.ac.ir> wrote:
> Hi ALL
> I did a  gw test for TiO2 by sax and I got the bang gap about 2.9 eV. I changed the gw to HF , but the gap went to 10 eV. Which parameters should be optimized for doing fine HF calculation?
> thanks a lot
>
> Ali Kazempour
> Physics Department, Isfahn University of Technology
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