[Pw_forum] About ZnO Slab

Bipul Rakshit bipulrr at gmail.com
Thu May 7 20:59:25 CEST 2015

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
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
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