Some problems when I calculate Eliashberg function of copper

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wqx
Posts: 4
Joined: Mon Sep 19, 2022 1:10 am
Affiliation: nanjing nomal university

Some problems when I calculate Eliashberg function of copper

Post by wqx »

Dear developers,

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
band structure.png (32.33 KiB) Viewed 241 times
band structure reference.png
band structure reference.png (48.66 KiB) Viewed 241 times
The figure at the bottom is the reference from QE document.
a2F.png
a2F.png (151.81 KiB) Viewed 241 times
The figure of a2F on the right is reference.
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


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