Dear Cyrille, Yes, you are right! I kept broadening to 0.002 Ry in my dos input and while I increase that to 0.02 I get the smoothed DOS plot.
Need not nscf recalculation. Thank you very much, Rolly On 07/22/2016 03:34 PM, BARRETEAU Cyrille wrote: > Dear Rolly > > I guess you are using a very small broadening to plot your DOS. > You should increase it to get smoother curves. > > good luck > > Cyrille > > ======================== > Cyrille Barreteau > CEA Saclay, IRAMIS, SPEC Bat. 771 > 91191 Gif sur Yvette Cedex, FRANCE > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > DTU Nanotech > Ørsteds Plads, building 345E > DK-2800 Kgs. Lyngby, DENMARK > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > +33 1 69 08 29 51 /+33 6 47 53 66 52 (mobile) (Fr) > +45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk) > email: [email protected] /[email protected] > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > ======================== > > ________________________________________ > De : [email protected] [[email protected]] de la part de > Rolly Ng [[email protected]] > Envoyé : vendredi 22 juillet 2016 09:10 > À : PWSCF Forum > Objet : [Pw_forum] How to improve the DOS plot? > > Dear QE experts, > > I have managed to do spin polarized calculation on gold-doped graphene > supercell with total of 72 atoms. There are 71 carbon atoms and 1 gold > atom at the center of the supercell. > > I did scf with 6x6x1 (automatic) k-points, then nscf with 6x6x1 and > 12x12x1 (automatic) k-points respectively. I believe the denser the > k-points, the better the DOS plot. Then I did dos.x and it produced the > plot. > > However, I found there are lots of noise (oscillations) in the DOS in > comparison to the 6x6x1 k-points we did previously with DMol3. The DMol3 > is much smoother than that of QE v5.3.0. I am attaching both output > plots, how can I improve the smoothness of the DOS plot? > > I know increasing the k-points for nscf calculation does help but it > take 120GB of RAM to run 12x12x1 and it is impossible to increase the > k-point density indefinitely. > > Thanks for your advice, > Rolly > > -- > PhD. Research Fellow, > Dept. of Physics & Materials Science, > City University of Hong Kong > Tel: +852 3442 4000 > Fax: +852 3442 0538 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- PhD. Research Fellow, Dept. of Physics & Materials Science, City University of Hong Kong Tel: +852 3442 4000 Fax: +852 3442 0538 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
