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
Description: Adobe PDF document
scf-dipole.in
Description: Binary data
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