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About mobility calculation using EPW 
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Joined: Thu Jul 26, 2018 1:45 am
Posts: 8
University: University of Tokyo
Post About mobility calculation using EPW
Dear developers,

I am using EPW to calculate the mobility of 2D MoO3. But it failed with the strange output. I set efermi_read and fermi level to be -4.7328. But the results showed
"
Temperature 100.000 K
Valence band maximum = 4.051599 eV
Conduction band minimum = ********** eV
Warning: too many iterations in bisection
Ef = Infinity
Mobility VB Fermi level Infinity eV
Valence band maximum = 4.051599 eV
Conduction band minimum = ********** eV
Warning: too many iterations in bisection
Ef = Infinity
Mobility CB Fermi level Infinity eV
"
Here is my input file.
epw1.in
--
&inputepw
prefix= 'MoO3'
amass(1)= 95.94
amass(2)= 15.999
outdir='./'
iverbosity =0
elph = .true.
epbwrite = .true.
epbread = .false.
lpolar = .true.
epwwrite = .true.
epwread = .false.
nbndsub = 28
nbndskip = 0

lifc = .true.
asr_typ = simple

!wannier control tags
wannierize = .true.
num_iter = 1000
iprint = 2
dis_win_min= -11.73
dis_win_max= 4.775
dis_froz_min = -11.73
dis_froz_max = -0.165

proj(1) = 'Mo:d'
proj(2) = 'O:p'

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.000 0.000 0.000 X 0.500 0.000 0.000'
wdata(4) = 'X 0.500 0.000 0.000 S 0.500 0.500 0.000'
wdata(5) = 'S 0.500 0.500 0.000 Y 0.000 0.500 0.000'
wdata(6) = 'Y 0.000 0.500 0.000 G 0.000 0.000 0.000'
wdata(7) ='end kpoint_path'
wdata(8) ='bands_plot_format = gnuplot'
wdata(9) ='dis_num_iter = 1000 ' !set maximum iteration number
wdata(10) = 'guiding_centres = .true.'
wdata(11) = 'num_print_cycles = 10'
wdata(12) = 'dis_mix_ratio = 1.0'


elecselfen = .false.
phonselfen = .false.
a2f = .false.
fsthick = 10.0 ! eV
eptemp = 100 ! K
degaussw = 0.01 ! eV
efermi_read = .true.
fermi_energy = -4.7328 !K valence top
dvscf_dir = '/home/k0116/k011622/MoO3/2d/ph/phonon1/save'

mp_mesh_k =.true.
band_plot = .true
filkf = '/home/k0116/k011622/MoO3/2d/mesh/path1.dat'
filqf = '/home/k0116/k011622/MoO3/2d/mesh/path1.dat'

!original mesh
nk1 =8
nk2 =8
nk3 =1
nq1 =8
nq2 =8
nq3 =1
/
25 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
0.000000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
0.000000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
0.000000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00
0.125000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.125000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
0.125000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
0.125000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
0.125000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00
0.250000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.250000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
0.250000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
0.250000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
0.250000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00
0.375000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.375000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
0.375000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
0.375000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
0.375000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00
-0.500000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.500000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
-0.500000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
-0.500000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
-0.500000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00

epw2.in
--
&inputepw
prefix= 'MoO3'
amass(1)= 95.94
amass(2)= 15.999
outdir='./'
iverbosity =0
elph = .true.
epbwrite = .false.
epbread = .false.
lpolar = .true.
epwwrite = .false.
epwread = .true.
nbndsub = 28
nbndskip = 0

restart = .true.
restart_freq= 500
kmaps = .true.

lifc = .true.
asr_typ = simple
!wannier control tags
wannierize = .false.
num_iter = 1000
iprint = 2
dis_win_min= -11.73
dis_win_max= 4.775
dis_froz_min = -11.73
dis_froz_max = -0.165

proj(1) = 'Mo:d'
proj(2) = 'O:p'

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.000 0.000 0.000 X 0.500 0.000 0.000'
wdata(4) = 'X 0.500 0.000 0.000 S 0.500 0.500 0.000'
wdata(5) = 'S 0.500 0.500 0.000 Y 0.000 0.500 0.000'
wdata(6) = 'Y 0.000 0.500 0.000 G 0.000 0.000 0.000'
wdata(7) ='end kpoint_path'
wdata(8) ='bands_plot_format = gnuplot'
wdata(9) ='dis_num_iter = 1000 ' !set maximum iteration number
wdata(10) = 'guiding_centres = .true.'
wdata(11) = 'num_print_cycles = 10'
wdata(12) = 'dis_mix_ratio = 1.0'

!mobility
scattering = .true.
scattering_serta = .true.
int_mob = .true.
carrier = .true.
ncarrier = 1E13
scissor = 0.1
nstemp = 5
tempsmin = 100
tempsmax = 500

!epc calculation control tags
elecselfen = .false.
phonselfen = .false.
a2f = .false.
fsthick = 10.0 ! eV
eptemp = 100 ! K
degaussw = 0.01 ! eV
efermi_read = .true.
fermi_energy = -4.7328 !K valence top
dvscf_dir = '/home/k0116/k011622/MoO3/2d/ph/phonon1/save'

mp_mesh_k =.true.
!band_plot = .true
!Wannier fine mesh
!filkf = '/home/k0116/k011622/MoO3/2d/mesh/path1.dat'
nkf1 = 80 !replace by appropriate number
nkf2 = 80 !replace by appropriate number
nkf3 = 1 !replace by appropriate number
!if you want to calculate on specific path, please use
!filqf = '/home/k0116/k011622/MoO3/2d/mesh/path1.dat'
nqf1 = 80 !replace by appropriate number
nqf2 = 80 !replace by appropriate number
nqf3 = 1 !replace by appropriate number

!original mesh
nk1 =8
nk2 =8
nk3 =1
nq1 =8
nq2 =8
nq3 =1
/
25 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
0.000000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
0.000000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
0.000000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00
0.125000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.125000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
0.125000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
0.125000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
0.125000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00
0.250000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.250000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
0.250000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
0.250000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
0.250000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00
0.375000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.375000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
0.375000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
0.375000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
0.375000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00
-0.500000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.500000000000000E+00 0.116910842474645E+00 0.000000000000000E+00
-0.500000000000000E+00 0.233821684949290E+00 0.000000000000000E+00
-0.500000000000000E+00 0.350732527423935E+00 0.000000000000000E+00
-0.500000000000000E+00 -0.467643369898580E+00 0.000000000000000E+00

If anyone can help, I would appreciate it very much! Thank you very much.

Best wishes,
Chou


Wed Oct 10, 2018 2:27 am
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