EPW Forum

Posted: **Sun Sep 24, 2023 5:01 pm**

Dear All,

I have calculated phonon linewidth using EPW (linewidth.phself.XX.000K and lambda.phself.XX.000K files are generated). I am trying to plot the linewidth.phself.XX.000K using the command:

plot "linewidth.phself.XX.000K" u 1:4 every 3::2 w l lw 2

In my system there are 18 modes in total. I am attaching the epw.in file here.

Code: Select all

--
&inputepw
  prefix      = 'nsms',
  outdir      = './out/'

  elph        = .true.
  epwwrite    = .false.
  epwread     = .true.


  nbndsub     =  17,
  bands_skipped = 'exclude_bands = 1:12,30,31'

  wannierize  = .false.
  num_iter    = 500
  dis_froz_max= 4.6
  dis_froz_min= -5.8
  
  wdata(1)   = 'dis_mix_ratio   = 0.5'
  wdata(2)   = 'dis_num_iter    = 2000'
  wdata(3)    = 'bands_plot : true'
  wdata(4)    = 'bands_num_points : 300'
  wdata(5)    = 'bands_plot_format : xmgrace gnuplot'
  wdata(6)    = 'begin kpoint_path'
  wdata(7)    = 'M 0.5 0.0 0.0 K 0.3333 0.3333 0.0'
  wdata(8)    = 'K 0.3333 0.3333 0.0 G 0.0 0.0 0.0'
  wdata(9)    = 'G 0.0 0.0 0.0 M 0.5 0.0 0.0'
  wdata(10)    = 'end kpoint_path'
  wdata(11)   = 'write_tb = true'

  
  phonselfen = .true.
  delta_approx= .true.

  temps = 0.075

  fsthick = 1 !eV
  degaussw = 0.2 !eV 

  dvscf_dir   = '../ph11/save'
 
  filqf = 'kpath.dat' 

  nkf1        = 120
  nkf2        = 120
  nkf3        = 1

  nk1         = 24
  nk2         = 24
  nk3         = 1

  nq1         = 6
  nq2         = 6
  nq3         = 1
 /

And the corresponding linewidth is shown in the attached figure. I am not getting a single line-plot like the one shown in the tutorial by Lee(figure attached). Could someone please help me with that?

I also want to plot mode-resolved phonon as shown in Fig. 3 of PHYSICAL REVIEW MATERIALS 6, 024803 (2022). I am attaching the figure here for reference. I would be obliged if someone could provide a proper script or hints to plot a picture like this.

Thank you,
Shubham

EPW Forum

Weird phonon linewidth and How to plot phonon linewidth on top of phonon bands

Weird phonon linewidth and How to plot phonon linewidth on top of phonon bands