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I have calculated and plotted the DOS for a doped monolayer 3x3x1 supercell. I want to make the plot more smooth and add more points around Fermi level. Knowing that these are my settings for the INCAR :

NCORE = 6
KPAR = 5
# DOS
ICHARG = 11
IBRION = -1
NSW = 0
LORBIT = 11
NEDOS = 2001

#Electronic Relaxation:
ENCUT = 600 eV
EDIFF = 1.0E-6
PREC = Accurate
LREAL = .FALSE.
ALGO = Normal
ADDGRID=.TRUE.

#Relaxation:
ISMEAR = -5
#SIGMA = 0.05
EDIFFG = -0.01
GGA COMPAT = .FALSE.

# Magnetism:
ISPIN= 2
MAGMOM = 7*0.0 18*0.0 2*5.0
LASPH = .TRUE.
LMAXMIX = 4
VOSKOWN = 1

#Mixer
AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001

And KPOINTS :

15x15x1

enter image description here

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1 Answer 1

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To smooth the curve, you need to change (increase) the value of NEDOS as it represents the number of grid points to plot (source).

As the DOS plot is done using a homogeneous grid, if you want the curve more defined around the Fermi level, you need to narrow the energy interval around it defining the values of EMIN and EMAX (look for the definition of EMIN and EMAX) .

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    $\begingroup$ By EMIN and EMAX do they mean the interval in the horizontal axis ? $\endgroup$
    – Chi Kou
    Apr 23, 2021 at 12:55
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    $\begingroup$ Yes, the interval in the x axis. You can use something like this: define $\epsilon$, and then $EMIN=FERMI_{level} - \epsilon$ and $EMAX=FERMI_{level} + \epsilon$. $\endgroup$
    – Camps ♦
    Apr 24, 2021 at 2:02
  • $\begingroup$ Thank you very much sir. $\endgroup$
    – Chi Kou
    Apr 24, 2021 at 4:05

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