[Pw_forum] about GGA+U calculation

[Sanjeev Gupta]

Dear Bipul.

One way is that first you perform without U calculation and later you do
with U and take difference. So, might be you will information what you want.

I am not sure I am right, but try..

thanks and regards
sanjeev

On Tue, Dec 23, 2014 at 9:11 PM, Bipul Rakshit <bipulrr at gmail.com> wrote:

>
> Dear PWSCF users,
> I am doing GGA+U calculation for ZnO wurtzite structure. I attached the
> input file for the same.
> My doubt is for using "Hubbard U" we are using two additional tags
> (compared to simple GGA calculation)
>                lda_plus_u = .true.,
>               Hubbard_U(1) =8.0, Hubbard_U(2)=0.0,
>
> So I am applying Hubbard U=8 eV on my first species (i.e. Zn) and 0.0 eV
> on Oxygen.
> But how can I understand that this Hubbard U of 8 eV is applied on Zn- d
> states?
> or do I have to specify some additional tags or something?
>
> Kindly help in this matter.
>
> Thanks
> --
> Dr. Bipul Rakshit
> Research Associate,
> Institute of Physics (IOP),
> Bhubaneswar- 751 005
> Orissa
> India
>
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> Pw_forum at pwscf.org
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>



-- 
With Best Regards,

------------------------------------
Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA
------------------------------------
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