[Pw_forum] How to improve the DOS plot?
rollyng at gmail.com
Fri Jul 22 12:02:21 CEST 2016
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,
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 Barreteau
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> De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Rolly Ng [rollyng at gmail.com]
> 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
> 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,
> PhD. Research Fellow,
> Dept. of Physics & Materials Science,
> City University of Hong Kong
> Tel: +852 3442 4000
> Fax: +852 3442 0538
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PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538
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