[Pw_forum] help

[Amin Babazadeh]

Dear Dr.Axel
Thanks a lot for your helping.
As I said before, I wanted to simulate a nanostructure and I began my job
with Wien2k code but this software takes a long time to run and for reducing
the time i  need supercomputers that i don't have. So i decided to change my
software. And now i start to do it with espresso code.My first problem is
that I don't know whether the espresso code  could simulate it or
not.Youare an expert.  would you please tell me, if it  is possible to
simulate a
nanostructure with using espresso code until I began my study about PWscf
and espresso code or i  have to change it again.
Cheers
Amin

On 9/10/06, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote:
>
> On 9/10/06, Amin Babazadeh <babazade at gmail.com> wrote:
> >
> > Dear Dr.Paolo
>
> dear amin,
>
> > 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.
>
> it is some kind of a nanostructure, in the sense that it is a cluster.
> however, you seem to be not paying enough attention to both the
> chemistry (with a Zn:S ratio of 6:4 your cluster is either charged or
> you'll have to have_very_ unusual bonding) and the physics (with a
> cell size of > 30 a.u. the irreducible brillouine zone is small and
> thus the need for extensive k-point sampling not very high, especially
> with a compound like ZnS).
>
> >  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.
>
> the main suggestion would be that you first get more knowledgable
> about the theory behind plane-wave pseudopotential calculations
> in periodic systems. there are a number of fine text books available
> (just search through the mailing list archives for some recommendations).
> on that topic.
>
> cheers,
>     axel.
> >
> >
> >
> > 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
> > > --
> > > Paolo Giannozzi             Phone:   +39/050-509876
> > > DEMOCRITOS and SNS          Fax:     +39/050-563513
> > > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> >
> >
> >
> > --
> > AMIN
>
>
> --
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
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-- 
AMIN
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