Dear Reza, The vacuum is between the slab, in c-axis, while the a & b axis are infinite.
On Sun, May 10, 2015 at 11:12 PM, reza vatan <[email protected]> wrote: > 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 >> > > > _______________________________________________ > 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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