Hi Bipul, Just a question, How do you use 20 Angstrom vacuum in your calculation?
Best, Reza On Fri, May 8, 2015 at 3:43 AM, Bipul Rakshit <[email protected]> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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