Dear Bipul, Thanks for replying.
On Sun, May 10, 2015 at 12:04 PM, Bipul Rakshit <[email protected]> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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