No mobility and Scattering rates in the output

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Sylvester10
Posts: 9
Joined: Sat Jul 18, 2020 9:35 pm
Affiliation: Kenyatta University

No mobility and Scattering rates in the output

Post by Sylvester10 »

I am trying to calculate the scattering rates and mobility. The calculation runs well but in the output, I don't find any files for scattering and mobility. Kindly, let me know what am not doing right. Am using QE6.6, EPW v 5.3.0

+++==============================================================
--
&inputepw
prefix = 'graphene'
amass(1) = 12.0120
outdir = './'

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

epwwrite = .true.
epwread = .false.

lifc = .false.
carrier = .false.
scattering = .true.
scattering_serta=.true.
int_mob = .true.

ep_coupling = .true.
elecselfen = .true.
phonselfen = .true.

wannierize = .true.
dis_froz_min= -1d3
dis_froz_max= -0.9d3
dis_win_min = -1d3
dis_win_max = 1d3
num_iter = 300
iprint = 2
iverbosity = 1

efermi_read = .true.

a2f = .true.

fsthick = 2.80284905 ! eV
temps = 100 200 300 400 500 600 700 800 ! K
degaussw = 0.05 ! eV

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0000000000 0.0000000000 0.0000000000 M 0.0000000000 -0.5000000000 0.0000000000'
wdata(4) = 'M 0.0000000000 -0.5000000000 0.0000000000 K 0.3333333333 -0.6666666667 0.0000000000'
wdata(5) = 'K 0.3333333333 -0.6666666667 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000'
wdata(6) = 'end kpoint_path'
wdata(7) = 'num_print_cycles = 1'
wdata(8) = 'bands_plot_format = gnuplot'
wdata(9) = 'guiding_centres = .true.'
wdata(10) = 'dis_num_iter = 300'
wdata(11) = 'dis_mix_ratio = 1.0'

proj(1) = 'random'
dvscf_dir = './save'
filukk = './graphene.ukk'

nk1 = 8
nk2 = 8
nk3 = 1

nq1 = 4
nq2 = 4
nq3 = 1

nqf1 = 10
nqf2 = 10
nqf3 = 10

nkf1 = 10
nkf2 = 10
nkf3 = 10
/
4 {cartesian}
0.000000000 0.000000000 0.000000000
0.000000000 0.288675135 0.000000000
0.000000000 -0.577350269 0.000000000
0.250000000 0.433012702 0.000000000
========================================================================================

sponce
Site Admin
Posts: 604
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: No mobility and Scattering rates in the output

Post by sponce »

Dear Sylvester10,

Please use the latest version of EPW for optimum experience.

After having written the XX.wp file, you can perform a restart using:

Code: Select all

  elph        = .true.
  epbwrite    = .false.
  epbread     = .false.
  epwwrite    = .false.
  epwread     = .true.

  scattering  = .true.
  scattering_serta = .true.
  int_mob     = .false.
  carrier     = .true.
  ncarrier    =  1E10
  iterative_bte = .true.
  epmatkqread = .false.
  mob_maxiter = 200
  wannierize  = .false.

  elecselfen  = .false.
  phonselfen  = .false.
  a2f         = .false.
In particular, note that you do not need to provide the list of q-point in recent version of EPW.

The above should work (leave the other parameters the same).
Let us know.

Best,
Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com

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