babazade at gmail.com
Sun Sep 10 15:05:46 CEST 2006
I want to simulate a nanostructure with using espresso code.For doing it i
made a zns supercell, and after that i omitted some of the atoms .After
omitting i think the crystal looks a nanostructure.
Do you think I could simulate nanostructure with using this method.
I should say that the pw.x command run without any error for this structure.
I will appreciate if you say your idea about my job.
On 9/8/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
> On Friday 08 September 2006 09:38, Amin Babazadeh wrote:
> > I want to simulate a nanostructure with using espresso code so I give
> > this structure [...]
> > The calculation for pw.x was good but my problem is in finding band
> > structures. I don't know what k-points is good for this structure.
> are you sure k-points are "good" ( i.e. a useful concept) for this
> structure? It looks like you are studying a small ZnS clusters using
> a fcc supercell.
> Paolo Giannozzi Phone: +39/050-509876
> DEMOCRITOS and SNS Fax: +39/050-563513
> Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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> Pw_forum at pwscf.org
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