Dear Dr.Paolo 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 > -- > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060910/8f92d010/attachment.htm
