[Pw_forum] Relax Calculation for ZnO

[nazari at iasbs.ac.ir]

> 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. 

  For semiconductor  
occupations=fixed
> 
> 2. After my relax calculation is
done, should I run a scf calculation 
> again with atomic
positions I get from relax calculation? 
 
   For what?
   
> I also attach my
input file. Thank you very much for your attention. 
> 
>
Regards, 
> Angga 
>   
> 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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