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MoS2 conductivity at extremely low temperatures

Posted: Wed Aug 07, 2024 4:56 pm
by Aa410733031
Hi everyone,
I have a problem with conductivity when EPW calculate at low temperature (4-10K). As shown in the figure below, at extremely low temperature, conductivity does not rise as expected. I would like to ask if there is a way to calculate the problem at low temperature in epw.
Image
This is my input file
&inputepw
prefix = 'mos2'
outdir = './'

elph = .true.
epbwrite = .false.
epbread = .false.
epwwrite = .false.
epwread = .true.

etf_mem = 3
mp_mesh_k = .true.
lpolar = .true.
vme = 'wannier'

use_ws = .true.
lifc = .false.

nbndsub = 10
bands_skipped = 'exclude_bands = 1-24'

system_2d = 'quadrupole'

scattering = .true.
scattering_serta = .true.
int_mob = .false.
carrier = .true.
ncarrier = 1E10
iterative_bte = .true.
epmatkqread = .false.
mob_maxiter = 100
broyden_beta= 1.0
bfieldx = 0.0d0
bfieldy = 0.0d0
bfieldz = 1.0d-10

nstemp = 4
temps = 4 10

restart = .true.
selecqread = .false.

wannierize = .false.
num_iter = 5000
iprint = 2
dis_win_max = -0.8
dis_win_min = -6.8
dis_froz_max= -3.6
proj(1) = 'Mo:d'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
wdata(4) = 'M 0.50 0.00 0.00 K 0.333333333333 0.333333333333 0.00'
wdata(5) = 'K 0.333333333333 0.333333333333 0.00 G 0.0 0.0 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'
wdata(8) = 'dis_num_iter = 5000'
wdata(9) = 'num_print_cycles = 10'
wdata(10) = 'dis_mix_ratio = 1.0'
wdata(11) = 'conv_tol = 1E-12'
wdata(12) = 'conv_window = 4'

degaussw = 0.0
dvscf_dir = './save'

fsthick = 0.4 ! eV
efermi_read = .true.
fermi_energy = -4.391448 ! CBM = -4.291448

nkf1 = 120
nkf2 = 120
nkf3 = 1
nqf1 = 120
nqf2 = 120
nqf3 = 1

nk1 = 12
nk2 = 12
nk3 = 1
nq1 = 12
nq2 = 12
nq3 = 1
/