[Pw_forum] How to improve the DOS plot?

Rolly Ng rollyng at gmail.com
Fri Jul 22 09:10:02 CEST 2016

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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