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
