Thanks Giuseppe for your reply. Yes I do agree that there is a large dipole. But I also tried to apply the dipole correction (input attached ), but still it is not converging. This time I am using 20 Angstrom vacuum. But still its not converging.
On Fri, May 8, 2015 at 2:23 PM, Giuseppe Mattioli < [email protected]> wrote: > > Dear Bipul > I've tried to run your input file, and I suppose that your calculation > does not converge because of the strong vertical dipole related to the 0001 > wurtzite slab, which you could try to visualize by calculating the planar > average of the KS potential. My suggestion is to increase the vacuum to > decouple the images, but it could be not sufficient, because the dipole > should be quite strong. This is also a good reason for strange work-function > numbers. AFAIK the polar ZnO surfaces are rarely exposed in real systems. > The most stable and common surface is the nonpolar (10-10) one, which does > not usually show any convergence problem. Buy you know what surface you > need... > HTH > Giuseppe > > On Friday, May 08, 2015 12:29:25 AM Bipul Rakshit wrote: > > Dear users, > > I am doing ZnO slab calculation with 12 Double layer of ZnO. Since ZnO > is a > > wide band-gap material, so I am using occupation=fixed. I attached my > input > > also. > > But why the calculation is not converging? > > > > But when I am using occupation=smearing, it do converge. But it gives a > > work function of 3.47 eV after applying the dipole correction. > > > > So what mistake I am doing? > > > > Please help me in this regards > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ègaux en droits. Les distinctions sociales > ne peuvent être fondèes que sur l'utilitè commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libertè, > la propriètè, la sùretè et la rèsistance à l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > > _______________________________________________ > 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
zno-dipole.in
Description: Binary data
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
