Dear users,
I did the EPW calculation for Fe2VGa(semimetal) to calculate the relaxation time of the carriers using the imaginary part of electron self-energy. I am getting the relaxation time very low (~1e-18 sec). The imaginary part of the electron self-energy is of the order of 1e6(meV). I am calculating the relaxation time using the uncertainty principle. I am getting the correct electronic band structure from EPW. Can anybody help me to know if something is wrong?
Following is the input file for Fe2VGa.
&inputepw
prefix = 'fe2vga'
amass(1) = 55.845
amass(2) = 50.9415
amass(3) = 69.723
outdir = './'
dvscf_dir = './save'
elph = .true.
!kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
restart=.true.
iverbosity=0
wannierize = .true.
nbndsub = 24
nbndskip = 11
efermi_read= .true.
fermi_energy= 18.26
dis_win_max = 30.0d0
dis_froz_max = 18.0d0
dis_win_min = 0.0d0
iprint = 2
num_iter = 50000
proj(1)= 'Fe:d'
proj(2)= 'V:d'
proj(3)= 'Fe:p'
proj(4)= 'V:p'
wdata(1) = 'dis_num_iter = 50000'
wdata(2) = 'dis_mix_ratio = 0.1d0'
wdata(3) = 'num_print_cycles = 5000'
wdata(4) = 'exclude_bands = 1-9,34, 35'
wdata(5) = 'bands_plot = .true.'
wdata(6) = 'begin kpoint_path'
wdata(7) = 'W 0.25000000 0.75000000 0.500000000 L 0.50000000 0.50000000 0.500000000'
wdata(8) = 'L 0.50000000 0.50000000 0.500000000 G 0.00000000 0.00000000 0.000000000'
wdata(9) = 'G 0.00000000 0.00000000 0.000000000 X 0.000000 0.50000000 0.500000000'
wdata(10) = 'X 0.000000 0.50000000 0.500000000 W 0.25000000 0.75000000 0.500000000'
wdata(11)= 'W 0.25000000 0.75000000 0.500000000 K 0.3750000 0.75000000 0.3750000000'
wdata(12) = 'end kpoint_path'
wdata(13) = 'bands_num_points = 100'
elecselfen = .true.
phonselfen = .false.
a2f = .false.
!parallel_k = .true.
!parallel_q = .false.
fsthick = 1.5 ! eV
eptemp = 300 ! K
degaussw = 0.01 ! eV
filkf = 'path.dat'
!nkf1 = 10
!nkf2 = 10
!nkf3 = 1
nqf1 = 40
nqf2 = 40
nqf3 = 40
nk1 = 12
nk2 = 12
nk3 = 12
nq1 = 6
nq2 = 6
nq3 = 6
/
16 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.168126614636308E+00 0.168126614636308E+00 -0.168126614636308E+00
-0.336253229272616E+00 0.336253229272616E+00 -0.336253229272616E+00
0.504379843908924E+00 -0.504379843908924E+00 0.504379843908924E+00
0.000000000000000E+00 0.336253229272616E+00 0.000000000000000E+00
-0.168126614636308E+00 0.504379843908924E+00 -0.168126614636308E+00
0.672506458545232E+00 -0.336253229272616E+00 0.672506458545232E+00
0.504379843908924E+00 -0.168126614636308E+00 0.504379843908924E+00
0.336253229272616E+00 0.277555756156289E-16 0.336253229272616E+00
0.000000000000000E+00 0.672506458545232E+00 0.000000000000000E+00
0.840633073181540E+00 -0.168126614636308E+00 0.840633073181540E+00
0.672506458545232E+00 -0.555111512312578E-16 0.672506458545232E+00
0.000000000000000E+00 -0.100875968781785E+01 0.000000000000000E+00
0.672506458545232E+00 -0.336253229272616E+00 0.100875968781785E+01
0.504379843908924E+00 -0.168126614636308E+00 0.840633073181540E+00
-0.336253229272616E+00 -0.100875968781785E+01 0.000000000000000E+00
Electronic relaxation time is too low
Moderator: stiwari