[Pw_forum] too many states in PDOS

[Winfred Mulwa]

Thank you so much. It has worked.
Regards

On Thu, Feb 26, 2015 at 1:13 PM, Guido Fratesi <fratesi at mater.unimib.it>
wrote:

> Dear Winfred,
>
> there is nothing wrong in what you are plotting. Indeed, with many atoms
> and many electrons the density of states increases and, in other words,
> "states do pack together".
>
> Eventually, in general you want to smoothen out your result so to
> recover something which is closer to the physically relevant limit of
> (supposing you are modeling a bulk system) infinitely large system, for
> which the contribution of individual states would generally be hidden in
> the system's continuum (think to exceptions like states in gaps). Or you
> want to take the DOS with a finite resolution. In both cases one smears
> out the results by attributing to each state a given width (degauss).
>
> Also check that the number of energy points in your plot is consistent
> with the width: i.e., you should have a spacing between the points which
> is smaller than the width of the peaks.
>
> HTH
> Guido
>
> On 26/02/2015 11:11, Winfred Mulwa wrote:
> > Dear all,
> > I am doing a pdos calculation of a supercell of 72 atoms and
> > my nbnd=220 during the nscf calculation. when i draw the graphs
> >   using xmgrace, the states looks packed together. Please assist
> >    where did i go wrong? attached are the graphs for PDOS and
> > spin polarization.
> > Regards
> > Mulwa Winfred.
> > D Phil Student, Computational Material Science Group,
> > University of the Free State - QwaQwa,
> > South Africa.
>
> --
> Guido Fratesi
>
> Dipartimento di Fisica
> Universita` degli Studi di Milano
> Via Celoria 16, 20133 Milano, Italy
>
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-- 
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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