Dear Giovanni, Here is the input file for the 8DL ZnO On Mon, Apr 27, 2015 at 1:32 PM, Giovanni Cantele < [email protected]> 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 <[email protected]> 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 > [email protected] > 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: [email protected] > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Bipul Rakshit Research Associate, Institute of Physics (IOP), Bhubaneswar- 751 005 Orissa India
scf-dipole.in
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