EPW Forum

Posted: **Mon Aug 09, 2021 7:29 pm**

Dear EPW Community,

I have installed the latest QE/EPW and tried the diamond example with the following input file for EPW:

Code: Select all

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

  iverbosity  = 0

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

  epwwrite    = .true.
  epwread     = .false.

  nbndsub     =  4

  efermi_read = .true. 
  fermi_energy = 13.209862

  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   = '../phonons/save'
  filukk      = './diam.ukk'

  scattering=.true.
  scattering_serta=.true.
  vme=.true.

  nkf1 = 10
  nkf2 = 10
  nkf3 = 10

  nqf1 = 10
  nqf2 = 10
  nqf3 = 10

  nk1         = 6
  nk2         = 6
  nk3         = 6

  nq1         = 6
  nq2         = 6
  nq3         = 6
 /

The code finishes scattering rate calculation up until iq=1000 and then seg faults. No scattering rate file is printed. No vmef data is printed either. Does anyone know if my input is missing something?

Thank you,
Vahid

Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA

Posted: **Tue Aug 10, 2021 6:16 pm**

Dear Vahid Askarpour:

Code: Select all

  fermi_energy = 13.209862
...
  dis_win_max = 12

Regarding your question on the transport module, you need to wait for other developers' answer, but looking at your input, the lines above don't make sense; the band manifold is up to 12 eV, but you specified the Fermi energy as 13.209862 eV larger than the upper limit of your band manifold.

Sincerely,

H. Lee

Posted: **Tue Aug 10, 2021 11:58 pm**

Dear H. Lee,

The lines are from epw.in in the diamond example that comes with the latest QE (q-e-qe-6.7MaX-Release).

Hopefully one of the developers can help.

Thanks,
Vahid

Posted: **Wed Aug 11, 2021 12:52 am**

Dear Vahid Askarpour:

The lines are from epw.in in the diamond example that comes with the latest QE (q-e-qe-6.7MaX-Release).

They are wrong; they are totally nonsense. For meaningful results, you have to change dis_win_max or fermi_energy.

Sincerely,

H. Lee

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