Thank you so much. It has worked. Regards On Thu, Feb 26, 2015 at 1:13 PM, Guido Fratesi <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa.
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