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
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