[Pw_forum] Doubt about dipole correction in ZnO

[Bipul Rakshit]

Dear Giovanni,
Here is the input file for the 8DL ZnO

On Mon, Apr 27, 2015 at 1:32 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> Dear Bipul,
>
> it seems to me that you attached the input for the 12 ZnO double layer
> run, that is the one that works! Could you please send the one for 8 DL?
>
> Giovanni
>
>
> On 27 Apr 2015, at 07:24, Bipul Rakshit <bipulrr at gmail.com> wrote:
>
>
> Dear PWscf Users,
> I have one doubt on dipole correction applied. My case is Au-ZnO slab (6Au
> layer and 8/12 Double Layer of ZnO and 20 Angstrom Vacuum). With this mail
> I am sending pdf in which I ploted the potential vs Layers for 8 double
> layer (DL) and 12DL of ZnO. In both cases I applied dipole correction. But
> for 8 DL I didn't get the constant potential in vacuum. But for 12 DL i got
> it which is expected.
> So is there any criteria that we have to choose some minimum Double Layer
> of ZnO to get the correct result. Or I am doing some mistake in calculation
> for 8 DL of ZnO because of which I am not getting the constant potential in
> vacuum. With this mail I am also sending my input file for dipole
> correction.
> I am using experimental lattice constant and At first i relax the
> calculation till forces reaches to 0.001 Ry/au.
> I am using GGA+U.
> So if possible can you please tell me the reason for this.
> regards
>
>
> --
> Dr. Bipul Rakshit
> Research Associate,
> Institute of Physics (IOP),
> Bhubaneswar- 751 005
> Orissa
> India
>  <Dipole-ZnO.pdf><scf-dipole.in>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
Orissa
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150427/99248439/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf-dipole.in
Type: application/octet-stream
Size: 3359 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150427/99248439/attachment.obj>