[Pw_forum] from electrons : error # 1 charge is wrong

[dev sharma]

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
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>
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