[Pw_forum] oxygen gas cif file

[Giovanni Cantele]

Unless I miss something, CIF stands for Crystallographic Information File  and is intended for represent crystal structures. The O2 molecule is not a crystal but can be represented,
within a plane wave code, with the supercell approach, where as fictitious periodic crystal of non-interacting units is set up. See, for example,
http://qe-forge.org/pipermail/pw_forum/2008-December/085479.html <http://qe-forge.org/pipermail/pw_forum/2008-December/085479.html>

Giovanni

	
> On 26 Oct 2016, at 12:27, Winfred Mulwa <mulwawinfred at gmail.com> wrote:
> 
> Dear all,
> I want to calculate the chemical potential of O2 . Somebody please help me with the cif file of oxygen gas. Thank you so much.
> Kind regards
> Mulwa Winfred.
> D Phil Student, Computational Material Science Group,
> University of the Free State - QwaQwa,
> South Africa.
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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