EPW Forum

Posted: **Tue Oct 26, 2021 1:29 pm**

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
========================================================================================

Posted: **Mon Dec 06, 2021 11:11 am**

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

EPW Forum

No mobility and Scattering rates in the output

No mobility and Scattering rates in the output

Re: No mobility and Scattering rates in the output