[Pw_forum] Fwd: Doubt about dipole correction in ZnO

[Bipul Rakshit]

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
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