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 -- Dr. Bipul Rakshit Research Associate, Institute of Physics (IOP), Bhubaneswar- 751 005 Orissa India
zno-slab.in
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