[Pw_forum] oxygen gas cif file

[Winfred Mulwa]

Thank you so much Giovanni
Kind regards

On Wed, Oct 26, 2016 at 12:36 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> 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
>
> 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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-- 
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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