[Pw_forum] Bls: Relax Calculation for ZnO

[Angga Fauzi]

Dear Nazari,

Thank you for your answer. I want to ask again.

	1. According to your answer for my first question, since my system is ZnO, which is a semiconductor, then I use occupations = 'fixed'. How if my system is TM-doped ZnO? Should I use occupations = 'fixed' again or I replace it with occupations = 'smearing'?
	2. According to your answer for my second question, is it means that after my relax calculation is done, I can directly run nscf calculation to calculate band structure or I have to run scf calculation first and then nscf calculation?
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


________________________________
 Dari: "nazari at iasbs.ac.ir" <nazari at iasbs.ac.ir>
Kepada: Angga Fauzi <angga_dito_fauzi at yahoo.com>; PWSCF Forum <pw_forum at pwscf.org> 
Dikirim: Kamis, 10 Januari 2013 15:18
Judul: Re: [Pw_forum] Relax Calculation for ZnO
 

> 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 
> -- 
> This message has been
scanned for viruses and 
> dangerous content by MailScanner, and
is 
> believed to be clean. 
> 
>
_______________________________________________ 
> Pw_forum
mailing list 
> Pw_forum at pwscf.org 
>
http://pwscf.org/mailman/listinfo/pw_forum 

-- 
This message has been scanned for viruses and 
dangerous content by MailScanner, and is 
believed to be clean. 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130110/21acbc69/attachment.html>