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 <[email protected]> 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, these does > not have a physical significance. > > Prasenjit > > On 24 December 2014 at 10:41, Bipul Rakshit <[email protected]> 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 >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > PRASENJIT GHOSH, > IISER Pune, > Dr. Homi Bhabha Road, Pashan > Pune, Maharashtra 411008, India > > Phone: +91 (20) 2590 8203 > Fax: +91 (20) 2589 9790 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Bipul Rakshit Research Associate, Institute of Physics (IOP), Bhubaneswar- 751 005 Orissa India
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