EPW Forum

Posted: **Mon Sep 19, 2022 1:42 am**

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 (32.33 KiB) Viewed 6815 times

: band structure reference.png (48.66 KiB) Viewed 6815 times

The figure at the bottom is the reference from QE document.

: a2F.png (151.81 KiB) Viewed 6815 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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EPW Forum

Some problems when I calculate Eliashberg function of copper

Some problems when I calculate Eliashberg function of copper