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
