calculate phonon linewith with a breakdown

Post here questions linked with issue while running the EPW code

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sevenel
Posts: 9
Joined: Mon Jul 19, 2021 8:12 am
Affiliation: postdcotor

calculate phonon linewith with a breakdown

Post by sevenel »

Dear all,
when I calculate the phonon linewith with the input file

Code: Select all

--
&inputepw
  prefix      = 'diam'
  amass(1)    = 12.01078
  outdir      = './out/'

  iverbosity  = 0

  elph        = .true.
  epbwrite    = .true.
  epbread     = .false.

  epwwrite    = .true.
  epwread     = .false.

  nbndsub     =  4

  wannierize  = .true.
  num_iter    = 300
  iprint      = 2
  dis_win_max = 12
  dis_froz_max= 7
  proj(1)     = 'f=0,0,0:l=-3'   

  elecselfen  = .false.
  phonselfen  = .true.
  a2f         = .false.


  fsthick     = 1.36056981 ! eV 
  temps       = 300 ! K (same as PRB 76, 165108)
  degaussw    = 0.1 ! eV

  dvscf_dir   = '../ph/save'
  filukk      = './diam.ukk'
  filqf       = 'path.dat'
  nkf1        = 50
  nkf2        = 50
  nkf3        = 50
  
  nk1         = 6
  nk2         = 6
  nk3         = 6

  nq1         = 6
  nq2         = 6
  nq3         = 6
 /
but the running break without any hint
and the running break down here
fig1.png
fig1.png (10.75 KiB) Viewed 1970 times
and the output does not have the message with phonon self energy like this
fig2.png
fig2.png (57.36 KiB) Viewed 1970 times
but with the output like this
fig3.png
fig3.png (39.08 KiB) Viewed 1970 times
how to deal with it ?
best wishes,
zhenqing
hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: calculate phonon linewith with a breakdown

Post by hlee »

Dear zhenqing:

Could you provide EPW inputs and full outputs for two cases?

Additionally, you might get some hints by looking at the log files for your runs (if you compiled the code with debug flag).

Sincerely,

H. Lee
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