I am using Quantum Espresso EPW and trying to calculate Eliashberg function alpha2F(w). But I found my result cannot fit with all references. I checked band structure and phononn density of states. I think these results are correct.
- band structure.png (32.33 KiB) Viewed 6969 times
- band structure reference.png (48.66 KiB) Viewed 6969 times
- a2F.png (151.81 KiB) Viewed 6969 times
This is my epw.in codes. And I tried many ways to find problems in my codes. But they are does not work. Could you help me find what problems I have?
Code: Select all
&inputepw
prefix = 'Cu',
amass(1) = 63.546
outdir = './'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
ep_coupling=.true. !!!!!!!!!!!!!!
!eliashberg=.true. !!!!!!!!!!!!!!
!ephwrite=.true.
efermi_read=.true.
fermi_energy=16
nbndsub = 7 !11
!bands_skipped = 'exclude_bands = 1-5'
wannierize = .true.
num_iter = 300
dis_win_max = 40 !21
!dis_win_min = 10 !-3
dis_froz_min= -3
dis_froz_max= 13.5
proj(1)='Cu:d'
proj(2)='f=0.25,0.25,0.25:s'
proj(3)='f=-0.25,-0.25,-0.25:s'
!proj(1) = 'Cu:l=2'
!proj(2) = 'Cu:l=1'
!proj(3) = 'Cu:l=0'
!proj(4) = 'Cu:fz3,fxyz'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.50 0.00 0.50'
wdata(4) = 'X 0.50 0.00 0.50 W 0.50 0.25 0.75'
wdata(5) = 'W 0.50 0.25 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 G 0.00 0.00 0.00'
wdata(7) = 'G 0.00 0.00 0.00 K 0.375 0.375 0.75'
wdata(8) = 'end kpoint_path'
wdata(9) = 'bands_plot_format = gnuplot'
iverbosity = 0
elecselfen = .false.
phonselfen = .true.
fsthick = 10!6 ! eV
temps = 300 !0.075 ! K
degaussw = 0.05 ! eV
a2f = .true. !!!!!!!!!!
delta_approx=.true.
!fila2f='Cu.a2f'
dvscf_dir = '../phonons/save'
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 20
nqf2 = 20
nqf3 = 20
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 3
nq2 = 3
nq3 = 3
/