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
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