[Pw_forum] About ZnO Slab

[Bipul Rakshit]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150508/dd9328fc/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zno-slab.in
Type: application/octet-stream
Size: 3300 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150508/dd9328fc/attachment.obj>