Thank you so much Giovanni Kind regards On Wed, Oct 26, 2016 at 12:36 PM, Giovanni Cantele < [email protected]> 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 <[email protected]> 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. > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > > 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: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa.
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