maybe you did not include the vacuum and maybe you did calculate from un-relaxed film. Best,
On Wed, Sep 16, 2009 at 1:34 PM, dev sharma <decboy9 at gmail.com> wrote: > hi 2 all, > > I am somewhat confused about construction of a film. like whenever we > calculate the band gap of a unit cell of any system and 2*2*2 supercell of > that system we get the same value whereas when one moves from nano regime to > larger scale the band gap should decrease. It means that the unit cell is > treated as crystal.So, if i construct a film , by taking it as 2*2*1 > supercell, it will again consider it as sum of crystals and will yield the > same results ????? Hope so that my question is clear .. How to make a > structure of film ??? Thanks in advance. > With regards, > Dev Sharma > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/17ecde5e/attachment.htm
