Dear Bipul,
please find flib/set_hubard_l.f90 (for angular quantum number) and
PW/src/tabd.f90 (for its occupations ) files under espresso folder.
With my best wishes,
Mutlu.
--Dr. Mutlu COLAKOGULLARITrakya
Universitesi Fen FakultesiFizik Bolumu220
Dear Bipul,
> So if I use Hubbard_U(1) =12.0, Hubbard_U(2)=6.5,
> so does it mean that the U applied in Zn- d states and Oxygen p-state
> only?
that's correct, as Paolo said it's hard coded in flib/set_hubbard_l.f90
which clearly indicates to which l manifold U is applied. In your case
For Zn
hub
Thanks Prasenjit for the suggestion.
So if I use Hubbard_U(1) =12.0, Hubbard_U(2)=6.5,
so does it mean that the U applied in Zn- d states and Oxygen p-state only?
Or is there any tag to specify the orbitals like we can do in VASP.
regards
On Wed, Dec 24, 2014 at 1:17 PM, Prasenjit Ghosh
wrote:
>
Dear Bipul,
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,
On Wed, 2014-12-24 at 10:41 +0530, Bipul Rakshit wrote:
>
> 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 =
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 wrote:
>
> Dear PWSCF
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
