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

Post here questions linked with issue while running the EPW code

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simba2828
Posts: 45
Joined: Tue Mar 07, 2023 4:19 pm
Affiliation: IIT Kharagpur

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

Post by simba2828 »

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
Attachments
mode-resolved
mode-resolved
mode-resolved.png (63.6 KiB) Viewed 45703 times
Tutorial-Lee
Tutorial-Lee
tut_lee.png (78.91 KiB) Viewed 45703 times
phonon-linewidth
phonon-linewidth
linewidth.png (4.37 KiB) Viewed 45703 times

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