[Pw_forum] about GGA+U calculation
prasenjit.jnc at gmail.com
Wed Dec 24 08:47:05 CET 2014
ZnO is tricky.......if you are interested in correct band gap opening and
positioning of the VBM and CBM, you need to apply U on both Zn and O. The
recommended values are 12 and 6.5 eV for Zn and O respectively (see J. Am.
Chem. Soc. 2011, 133, 5893-5899). However, unlike other cases, these does
not have a physical significance.
On 24 December 2014 at 10:41, 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
> or do I have to specify some additional tags or something?
> Kindly help in this matter.
> Dr. Bipul Rakshit
> Research Associate,
> Institute of Physics (IOP),
> Bhubaneswar- 751 005
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> Pw_forum at pwscf.org
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