[Pw_forum] How to improve the DOS plot?

[BARRETEAU Cyrille]

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

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Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
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DTU Nanotech
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email:     cyrille.barreteau at cea.fr  /cyrbar at nanotech.dtu.dk
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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
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