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. > _______________________________________________ > 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/20060912/696f6cc7/attachment.htm
