Thanks Sir, Its neel here but i use my friend Dev Sharma's email Id also because gmail shows all reply in one window :):) thank you very much sir,
Neel, University of Delhi On Thu, Sep 24, 2009 at 3:45 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote: > In data 24 settembre 2009 alle ore 12:03:02, dev sharma > <decboy9 at gmail.com> ha scritto: > > > Dear Sir, > > what i was find in my output file , is that the structure is > > metallic and asking for smearing and nosym see output below. I am doing > > calculation on ZnO doped with N, with one Zn replaced by N. Sir any > > comment or > > suggestion on this as ZnO is a insulator with band gap 3.32 eV approx. > > And when i am giving the smearing and set nosym=.true., the error is > > removed and positions are being releaxed. > > I'm not sure I've understood your problem correctly, but in general, if > you replace an atom with another there is no guarantee that the resulting > crystal will still be insulator! > > In particular, by replacing a Zn (12 electrons in valence) with a Nitrogen > (5 electrons in valence) you will change the parity of the total number of > electrons in the cell: if before you had an even number of electrons than > it will become odd, i.e. if before you had an insulator than you will have > a conductor. Keep in mind that you're not just replacing *one* atom, > you're replacing one atom *per unit cell*. > > best regards > > P.S. I'm confused... are you Neel Sing? > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090924/afb83d99/attachment-0001.htm
