[Pw_forum] Relax Calculation for ZnO

Angga Fauzi angga_dito_fauzi at yahoo.com
Thu Jan 10 09:01:57 CET 2013

Dear all QE users,

I am trying to run relax calculation for my ZnO system. There are something I want to ask.
	1. In running relax calculation, what occupations should I use? I am trying to use occupations = 'tetrahedra', but it doesn't work. I am afraid if I use occupations = 'smearing', my result calculation doesn't valid since ZnO is a semiconductor, not a metal.

	2. After my relax calculation is done, should I run a scf calculation again with atomic positions I get from relax calculation?
I also attach my input file. Thank you very much for your attention.

Angga Dito Fauzi
Undergraduate Student
Department of Physics, Faculty of Mathematics and Natural Sciences
Universitas Indonesia, Depok 16424, Indonesia
Phone: +628124139348
Email: angga_dito_fauzi at yahoo.com
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