mos2 calculate mobility in different k/q point

Aa410733031 · Post by **Aa410733031** » Tue Jul 16, 2024 3:23 am

Dear all
I try to use bigger k-point and q-point and energy cutoff in calculate mos2 mobility and conductivity. This is my inputfile
scf.in
&control
calculation='scf'
prefix='mos2'
outdir='./'
pseudo_dir = './'
verbosity = 'high',
/
&system
ibrav= 4,
celldm(1) = 6.02019
celldm(3) = 5.33626
ntyp = 2,
nat = 3,
ecutwfc = 70,
noncolin=.false.
lspinorb=.false.
assume_isolated='2D',
/
&electrons
diagonalization='cg'
mixing_beta = 0.7
conv_thr = 1.0d-14
/
ATOMIC_SPECIES
Mo 95.962 Mo-PBE.upf
S 32.065 S-PBE.upf
ATOMIC_POSITIONS crystal
Mo 0.33333333333333333333 0.66666666666666666667 0.0
S 0.66666666666666666667 0.33333333333333333333 -0.0919442350
S 0.66666666666666666667 0.33333333333333333333 0.0919442350
K_POINTS automatic
10 10 1 0 0 0
ph.in
&inputph
tr2_ph=1.0d-18,
prefix='mos2',
outdir = './'
fildyn='mos2.dyn.xml',
fildvscf='dvscf'
ldisp=.true.,
epsil=.true.,
nq1=10,
nq2=10,
nq3=1
/
epw1.in
--
&inputepw
prefix = 'mos2'
outdir = './'

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

etf_mem = 1
lpolar = .true.
vme = 'wannier'

use_ws = .true.
lifc = .false.

nbndsub = 22
bands_skipped = 'exclude_bands = 1-24'

system_2d = 'quadrupole'

wannierize = .true.
num_iter = 5000
iprint = 2
! dis_win_max = -0.8
! dis_win_min = -6.8
! dis_froz_max= -3.6
proj(1) = 'Mo:d'
proj(2) = 'S:p'
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'

fsthick = 20 ! eV
nstemp = 1
temps = 10
degaussw = 0.01 ! eV

dvscf_dir = './save'

band_plot = .true.
filkf = './GMKG.txt'
filqf = './GMKG.txt'

nk1 = 10
nk2 = 10
nk3 = 1
and this is my epw3.in
&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 = 22
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 = 9
temps = 100 500

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'
proj(2) = 'S:p'
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 = 30
nkf2 = 30
nkf3 = 1
nqf1 = 30
nqf2 = 30
nqf3 = 1

nk1 = 10
nk2 = 10
nk3 = 1
nq1 = 10
nq2 = 10
nq3 = 1
/
when I calculate the epw3.in I go to check the epw3.out the mobility is calculate but the value of mobility is wrong
epw3.out

default

bravais-lattice index = 0
lattice parameter (a_0) = 0.0000 a.u.
unit-cell volume = 0.0000 (a.u.)^3
number of atoms/cell = 0
number of atomic types = 0
kinetic-energy cut-off = 0.0000 Ry
charge density cut-off = 0.0000 Ry
Exchange-correlation= not set
( -1 -1 -1 -1 -1 -1 -1)

celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000

crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.0000 0.0000 0.0000 )
a(2) = ( 0.0000 0.0000 0.0000 )
a(3) = ( 0.0000 0.0000 0.0000 )

reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.0000 0.0000 )
b(3) = ( 0.0000 0.0000 0.0000 )

Atoms inside the unit cell:

Cartesian axes

site n. atom mass positions (a_0 units)

No symmetry!

G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
number of k points= 0
cart. coord. in units 2pi/a_0
EPW : 0.00s CPU 0.01s WALL

EPW : 0.00s CPU 0.01s WALL

-------------------------------------------------------------------
Using mos2.ukk from disk
-------------------------------------------------------------------

Area is 31.38708819 [Bohr^2]

------------------------------------
Quadrupole tensor is correctly read:
------------------------------------
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
1 x 0.00000 0.00000 0.00000 0.00000 0.00000 -5.53266
1 y -5.53266 5.53266 0.00000 0.00000 0.00000 0.00000
1 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2 x 0.00000 0.00000 0.00000 0.00000 -0.17419 -0.39121
2 y -0.39122 0.39121 0.00000 -0.17419 0.00000 0.00000
2 z 7.85763 7.85763 -0.29698 0.00000 0.00000 0.00000
3 x 0.00000 0.00000 0.00000 0.00000 0.17419 -0.39121
3 y -0.39122 0.39121 0.00000 0.17419 0.00000 0.00000
3 z -7.85763 -7.85763 0.29698 0.00000 0.00000 0.00000

Symmetries of Bravais lattice: 24
Symmetries of crystal: 12

Do not need to read .epb files; read .fmt files

Band disentanglement is used: nbndsub = 22

Computes the analytic long-range interaction for polar materials [lpolar]

Construct the Wigner-Seitz cell using Wannier centers and atomic positions
Number of WS vectors for electrons 139
Number of WS vectors for phonons 125
Number of WS vectors for electron-phonon 131
Maximum number of cores for efficient parallelization 393

Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file

Finished reading Wann rep data from file

===================================================================
Memory usage: VmHWM = 92Mb
VmPeak = 2665Mb
===================================================================

Number of k-points inside fsthick * 1.2 in the full BZ: 178
Size of k point mesh for interpolation: 62
Max number of k points per pool: 4

Fermi energy coarse grid = -5.926710 eV

===================================================================

Fermi energy is read from the input file: Ef = -4.391448 eV

===================================================================

Skipping the first 24 bands:

The Fermi level will be determined with 2.00000 electrons

ibndmin = 3 ebndmin = -4.284 eV
ibndmax = 4 ebndmax = -4.021 eV

Number of ep-matrix elements per pool : 72 ~= 0.56 Kb (@ 8 bytes/ DP)

File ./Fepmatkqcb1/mos2.epmatkqcb1_0 deleted, as requested

File ./Fsparsecb/sparsecb_0 deleted, as requested

A selecq.fmt file was found but re-created because selecqread == .FALSE.
Number selected, total 100 251
Number selected, total 200 524
We only need to compute 279 q-points

Valence band maximum = -5.828995 eV
Conduction band minimum = -4.284106 eV

Temperature 100.000 K
Mobility CB Fermi level = -4.334841 eV

Temperature 150.000 K
Mobility CB Fermi level = -4.361923 eV

Temperature 200.000 K
Mobility CB Fermi level = -4.390460 eV

Temperature 250.000 K
Mobility CB Fermi level = -4.420707 eV

Temperature 300.000 K
Mobility CB Fermi level = -4.452453 eV

Temperature 350.000 K
Mobility CB Fermi level = -4.485404 eV

Temperature 400.000 K
Mobility CB Fermi level = -4.519347 eV

Temperature 450.000 K
Mobility CB Fermi level = -4.554159 eV

Temperature 500.000 K
Mobility CB Fermi level = -4.589776 eV

===================================================================
Scattering rate for IBTE
===================================================================

Restart and restart_step inputs deactivated (restart point at every q-points).
No intermediate mobility will be shown.

Fermi Surface thickness = 0.400000 eV
This is computed with respect to the fine Fermi level -4.391448 eV
Only states between -4.791448 eV and -3.991448 eV will be included

Save matrix elements larger than threshold: 0.308641975309E-22

Progression iq (fine) = 100/ 279
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 40.475188 meV
Progression iq (fine) = 200/ 279
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 41.914461 meV
100.000 -4.3348 0.100000E+11
150.000 -4.3619 0.999996E+10
200.000 -4.3905 0.100000E+11
250.000 -4.4207 0.999999E+10
300.000 -4.4525 0.100000E+11
350.000 -4.4854 0.100001E+11
400.000 -4.5193 0.999997E+10
450.000 -4.5542 0.999999E+10
500.000 -4.5898 0.100001E+11

epmatkqread automatically changed to .TRUE. as all scattering have been computed.

===================================================================
Memory usage: VmHWM = 129Mb
VmPeak = 2812Mb
===================================================================

Number of elements per core 1186
Symmetry mapping finished
=============================================================================================
Summary and Hall factor
=============================================================================================

=============================================================================================
BTE in the self-energy relaxation time approximation (SERTA)
=============================================================================================

Temperature: 100.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.38225E-06 0.00000E+00 0.00000E+00 | 0.38225E-06 -0.39876E-10 0.00000E+00
0.84082E-24 0.38225E-06 0.00000E+00 | 0.79220E-10 0.38225E-06 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.23858E+03 0.00000E+00 0.00000E+00 | 0.50613E-07 -0.27701E+04 0.00000E+00
0.52480E-15 0.23858E+03 0.00000E+00 | 0.55032E+04 0.34797E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.212144E-09 -0.116106E+02 0.000000E+00
0.230666E+02 0.145849E-09 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 150.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.26871E-05 0.00000E+00 0.00000E+00 | 0.26871E-05 -0.26372E-09 0.00000E+00
0.00000E+00 0.26871E-05 0.00000E+00 | 0.48130E-09 0.26871E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.16772E+04 0.00000E+00 0.00000E+00 | 0.39598E-07 -0.26061E+04 0.00000E+00
0.00000E+00 0.16772E+04 0.00000E+00 | 0.47561E+04 0.39598E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.236099E-10 -0.155383E+01 0.000000E+00
0.283576E+01 0.236099E-10 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 200.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.55101E-05 -0.26906E-22 0.00000E+00 | 0.55101E-05 -0.48693E-09 0.00000E+00
0.00000E+00 0.55101E-05 0.00000E+00 | 0.80919E-09 0.55101E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.34392E+04 -0.16794E-13 0.00000E+00 | 0.56178E-07 -0.23466E+04 0.00000E+00
0.00000E+00 0.34392E+04 0.00000E+00 | 0.38995E+04 0.49155E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.163347E-10 -0.682309E+00 0.000000E+00
0.113386E+01 0.142929E-10 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 250.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.69664E-05 0.00000E+00 0.00000E+00 | 0.69664E-05 -0.54102E-09 0.00000E+00
0.00000E+00 0.69664E-05 0.00000E+00 | 0.83714E-09 0.69664E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.43481E+04 0.00000E+00 0.00000E+00 | 0.49988E-07 -0.20622E+04 0.00000E+00
0.00000E+00 0.43481E+04 0.00000E+00 | 0.31910E+04 0.49988E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.114965E-10 -0.474281E+00 0.000000E+00
0.733871E+00 0.114965E-10 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.71086E-05 0.53813E-22 0.00000E+00 | 0.71086E-05 -0.48284E-09 0.00000E+00
0.00000E+00 0.71086E-05 0.00000E+00 | 0.70941E-09 0.71086E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.44373E+04 0.33591E-13 0.00000E+00 | 0.43541E-07 -0.18036E+04 0.00000E+00
0.00000E+00 0.44373E+04 0.00000E+00 | 0.26500E+04 0.54426E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.981230E-11 -0.406470E+00 0.000000E+00
0.597200E+00 0.122654E-10 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 350.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.65672E-05 0.26906E-22 0.00000E+00 | 0.65672E-05 -0.39198E-09 0.00000E+00
0.00000E+00 0.65672E-05 0.00000E+00 | 0.55387E-09 0.65672E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.41013E+04 0.16803E-13 0.00000E+00 | 0.47108E-07 -0.15849E+04 0.00000E+00
0.00000E+00 0.41013E+04 0.00000E+00 | 0.22395E+04 0.35331E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.114861E-10 -0.386447E+00 0.000000E+00
0.546049E+00 0.861455E-11 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 400.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.57862E-05 0.00000E+00 0.00000E+00 | 0.57862E-05 -0.30596E-09 0.00000E+00
0.00000E+00 0.57862E-05 0.00000E+00 | 0.41917E-09 0.57862E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.36183E+04 0.00000E+00 0.00000E+00 | 0.50060E-07 -0.14041E+04 0.00000E+00
0.00000E+00 0.36183E+04 0.00000E+00 | 0.19236E+04 0.60072E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.138353E-10 -0.388064E+00 0.000000E+00
0.531644E+00 0.166024E-10 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 450.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.49831E-05 0.00000E+00 0.00000E+00 | 0.49831E-05 -0.23549E-09 0.00000E+00
0.00000E+00 0.49831E-05 0.00000E+00 | 0.31449E-09 0.49831E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.31245E+04 0.00000E+00 0.00000E+00 | 0.38647E-07 -0.12549E+04 0.00000E+00
0.00000E+00 0.31245E+04 0.00000E+00 | 0.16759E+04 0.34782E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.123691E-10 -0.401632E+00 0.000000E+00
0.536369E+00 0.111322E-10 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 500.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.42458E-05 0.00000E+00 0.00000E+00 | 0.42458E-05 -0.18084E-09 0.00000E+00
0.00000E+00 0.42458E-05 0.00000E+00 | 0.23631E-09 0.42458E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.26747E+04 0.00000E+00 0.00000E+00 | 0.54175E-07 -0.11310E+04 0.00000E+00
0.00000E+00 0.26747E+04 0.00000E+00 | 0.14779E+04 0.63205E-07 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.202548E-10 -0.422844E+00 0.000000E+00
0.552555E+00 0.236306E-10 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

=============================================================================================
BTE
=============================================================================================

Temperature: 100.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.40878E-06 0.00000E+00 0.00000E+00 | 0.10849E-03 -0.11381E-07 0.00000E+00
0.16816E-23 0.40878E-06 0.00000E+00 | 0.83251E-06 0.40869E-06 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.25514E+03 0.00000E+00 0.00000E+00 | 0.70206E+10 -0.73928E+06 0.00000E+00
0.10496E-14 0.25514E+03 0.00000E+00 | 0.54079E+08 -0.56679E+04 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.275164E+08 -0.289753E+04 0.000000E+00
0.211956E+06 -0.222147E+02 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 150.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.28232E-05 0.00000E+00 0.00000E+00 | 0.25398E-03 -0.27196E-07 0.00000E+00
0.00000E+00 0.28232E-05 0.00000E+00 | 0.29880E-07 0.28232E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.17621E+04 0.00000E+00 0.00000E+00 | 0.23623E+10 -0.25579E+06 0.00000E+00
0.00000E+00 0.17621E+04 0.00000E+00 | 0.28103E+06 -0.30024E+02 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.134059E+07 -0.145163E+03 0.000000E+00
0.159487E+03 -0.170389E-01 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 200.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.57315E-05 0.00000E+00 0.00000E+00 | 0.11098E-04 -0.10827E-08 0.00000E+00
0.00000E+00 0.57315E-05 0.00000E+00 | 0.13191E-08 0.57315E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.35773E+04 0.00000E+00 0.00000E+00 | 0.24861E+08 -0.50161E+04 0.00000E+00
0.00000E+00 0.35773E+04 0.00000E+00 | 0.61114E+04 -0.64309E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.694969E+04 -0.140220E+01 0.000000E+00
0.170837E+01 -0.179769E-03 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 250.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.72090E-05 0.00000E+00 0.00000E+00 | 0.72735E-05 -0.61167E-09 0.00000E+00
0.00000E+00 0.72090E-05 0.00000E+00 | 0.95393E-09 0.72090E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.44996E+04 0.00000E+00 0.00000E+00 | 0.23748E+06 -0.22530E+04 0.00000E+00
0.00000E+00 0.44996E+04 0.00000E+00 | 0.35137E+04 -0.34026E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.527785E+02 -0.500720E+00 0.000000E+00
0.780901E+00 -0.756217E-04 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 300.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.73404E-05 0.00000E+00 0.00000E+00 | 0.73417E-05 -0.53315E-09 0.00000E+00
0.00000E+00 0.73404E-05 0.00000E+00 | 0.79683E-09 0.73404E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.45821E+04 0.00000E+00 0.00000E+00 | 0.47177E+04 -0.19287E+04 0.00000E+00
0.00000E+00 0.45821E+04 0.00000E+00 | 0.28825E+04 -0.24228E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.102960E+01 -0.420917E+00 0.000000E+00
0.629088E+00 -0.528764E-04 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 350.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.67789E-05 0.00000E+00 0.00000E+00 | 0.67790E-05 -0.42897E-09 0.00000E+00
0.00000E+00 0.67789E-05 0.00000E+00 | 0.61814E-09 0.67789E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.42335E+04 0.00000E+00 0.00000E+00 | 0.23807E+03 -0.16803E+04 0.00000E+00
0.00000E+00 0.42335E+04 0.00000E+00 | 0.24213E+04 -0.17729E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.562337E-01 -0.396908E+00 0.000000E+00
0.571938E+00 -0.418765E-04 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 400.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.59768E-05 0.00000E+00 0.00000E+00 | 0.59768E-05 -0.33308E-09 0.00000E+00
0.00000E+00 0.59768E-05 0.00000E+00 | 0.46603E-09 0.59768E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.37374E+04 0.00000E+00 0.00000E+00 | 0.26854E+02 -0.14798E+04 0.00000E+00
0.00000E+00 0.37374E+04 0.00000E+00 | 0.20705E+04 -0.13355E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.718519E-02 -0.395946E+00 0.000000E+00
0.553987E+00 -0.357327E-04 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 450.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.51538E-05 0.00000E+00 0.00000E+00 | 0.51538E-05 -0.25557E-09 0.00000E+00
0.00000E+00 0.51538E-05 0.00000E+00 | 0.34889E-09 0.51538E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.32316E+04 0.00000E+00 0.00000E+00 | 0.52785E+01 -0.13168E+04 0.00000E+00
0.00000E+00 0.32316E+04 0.00000E+00 | 0.17976E+04 -0.10336E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.163342E-02 -0.407470E+00 0.000000E+00
0.556252E+00 -0.319832E-04 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Temperature: 500.0000 K
Conductivity tensor without magnetic field | with magnetic field [Siemens]
0.43984E-05 0.00000E+00 0.00000E+00 | 0.43984E-05 -0.19590E-09 0.00000E+00
0.00000E+00 0.43984E-05 0.00000E+00 | 0.26184E-09 0.43984E-05 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
0.27708E+04 0.00000E+00 0.00000E+00 | 0.14556E+01 -0.11827E+04 0.00000E+00
0.00000E+00 0.27708E+04 0.00000E+00 | 0.15808E+04 -0.81898E-01 0.00000E+00
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
Hall factor
0.525331E-03 -0.426826E+00 0.000000E+00
0.570506E+00 -0.295574E-04 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00

Unfolding on the coarse grid
elphon_wrap : 0.01s CPU 0.02s WALL ( 1 calls)

INITIALIZATION:

Electron-Phonon interpolation
ephwann : 40.15s CPU 45.32s WALL ( 1 calls)
ep-interp : 23.61s CPU 28.67s WALL ( 279 calls)

DynW2B : 0.09s CPU 0.10s WALL ( 279 calls)
HamW2B : 0.34s CPU 0.35s WALL ( 1210 calls)
ephW2Bp : 17.93s CPU 22.82s WALL ( 279 calls)
print_ibte : 4.65s CPU 4.80s WALL ( 279 calls)
vmewan2bloch : 0.04s CPU 0.05s WALL ( 279 calls)
vmewan2bloch : 0.04s CPU 0.05s WALL ( 279 calls)

Total program execution
EPW : 40.16s CPU 45.34s WALL

% Copyright (C) 2016-2023 EPW-Collaboration

===============================================================================
Please consider citing the following papers.

% Paper describing the method on which EPW relies
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)

% Papers describing the EPW software
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)

% Since you used the [lpolar] input, please consider also citing
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
% Since you used the quadrupole.fmt file, please consider also citing
S. Ponc\'e et al, Phys. Rev. Res. 4, 143022 (2021)
S. Ponc\'e et al. Phys. Rev. B 107, 155424 (2023)

% Since you used the [scattering/iterative_bte] input, please consider also citing
S. Ponc\'e, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)

% Since you used the [bfield] input, please consider also citing
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
S. Ponc\'e et al, Phys. Rev. Res. 4, 143022 (2021)

% Since you used the [system_2d=dipole_sp or quadrupole] input, please consider also citing
S. Ponc\'e et al, Phys. Rev. B 107, 155424 (2023)
S. Ponc\'e et al, Phys. Rev. Lett. 130, 166301 (2023)

% Since you used the [adapt_smearing] input, please consider also citing
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)

For your convenience, this information is also reported in the
functionality-dependent EPW.bib file.
===============================================================================

I have no idea about please helpe me.

THX
NYCU

Aa410733031 · Post by **Aa410733031** » Tue Jul 16, 2024 11:03 am

At the same of this quation I also want to know what is this output file mean in epw3.out and is it normal for it if I make my k-point in mos2 from 6*6*1 change to 10*10*1 the Adaptative smearing el-ph Max is become to 10.918895??

Progression iq (fine) = 100/ 6492
Adaptative smearing el-ph = Min: 2.414449 meV
Max: 10.918895 meV
Progression iq (fine) = 200/ 6492
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 11.656599 meV
Progression iq (fine) = 300/ 6492
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 11.186074 meV
Progression iq (fine) = 400/ 6492
Adaptative smearing el-ph = Min: 2.477065 meV
Max: 9.336800 meV
Progression iq (fine) = 500/ 6492
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 11.660405 meV
Progression iq (fine) = 600/ 6492
Adaptative smearing el-ph = Min: 1.414214 meV
Max: 11.169777 meV
Progression iq (fine) = 700/ 6492
Adaptative smearing el-ph = Min: 2.531535 meV
Max: 11.831804 meV
Progression iq (fine) = 800/ 6492
Adaptative smearing el-ph = Min: 2.530267 meV
Max: 11.216115 meV

THX
NYCU

EPW Forum

mos2 calculate mobility in different k/q point

mos2 calculate mobility in different k/q point

Re: mos2 calculate mobility in different k/q point