How to calculate the Dielectric constants and polar-phonon frequency accurately?

AMSET
1

Dear Sir,

 I find the large gap between my calculation and refenrence (Efficient calculation of carrier scattering rates from first principles,  Supplementary Table 4, PbTe).

my POSCAR :
PbTe
1.00000000000000
0.0000000000000000 3.2255882706282835 3.2255882706282835
3.2255882706282835 0.0000000000000000 3.2255882706282835
3.2255882706282835 3.2255882706282835 -0.0000000000000000
Pb Te
1 1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00

my INCAR:
SYSTEM=PbTe
ENCUT=600
ISTART=0
ICHARG=2
NELM=6000
ISMEAR=-5
ADDGRID = True
EDIFF = 1E-8
PREC = Accurate
NSW = 1
IBRION = 8
LEPSILON = True

my KPOINTS:
A
0
G
23 23 23
0.0 0.0 0.0

my results:

high-frequency dielectric constant:
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)

      28.747731     0.000000    -0.000000
      -0.000000    28.747731    -0.000000
       0.000000     0.000000    28.747731

MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION

     120.403178     0.000000     0.000000
       0.000000   120.403177    -0.000000
       0.000000    -0.000000   120.403181

static_dielectric:

  • [149.2, 0, 0]
  • [0, 149.2, 0]
  • [0, 0, 149.2]

pop_frequency:

(base) [guodonglin@localhost Dielectric]$ amset phonon-frequency
Frequency Weight

  -0.00      0.00
  -0.00      0.00
  -0.00      0.00
   1.12      0.33
   1.12      0.33
   1.12      0.33

pop_frequency: 1.12 THz
(base) [guodonglin@localhost Dielectric]$

theSupplementary Table 4, PeTe (Efficient calculation of carrier scattering rates from first principles)

image
image1051×666 105 KB

how to solve this problem?

Thanks.