Calculation of mobility by EPW iteration

General discussion around the EPW software

Moderator: stiwari

Post Reply
yangmei111
Posts: 1
Joined: Thu May 06, 2021 2:14 am
Affiliation: physics

Calculation of mobility by EPW iteration

Post by yangmei111 »

Dear all


Now I want to use ibte method to output electron and hole mobility in EPW calculation at the same time, but no matter how I modify the parameters, only one value will be output. Is there any solution,please? The versions used are qe 6.7 and epw 5.3.1.


Thanks in advance if anyone can help the problem.

Sincerely,
Yangmei

baby123
Posts: 3
Joined: Mon Sep 13, 2021 11:37 am
Affiliation: Beijing University of science and t

Re: Calculation of mobility by EPW iteration

Post by baby123 »

Have you solved it, please? I have the same problem

sponce
Site Admin
Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: Calculation of mobility by EPW iteration

Post by sponce »

Hello,

You have to use 'int_mob = .true.'
However it is not recommanded for computational reasons (more expensive that treating them separately with separate Wannierization).
In addition, it the case of a large bandgap, the intrinsic carrier concentration will be very low to the point that the bisection algorithm might be unstable.
Therefore I would recommand:

Code: Select all

  scattering  = .true.
  scattering_serta = .true.
  int_mob     = .false.
  carrier     = .true.
  ncarrier    =  -1E13
  iterative_bte = .true.
for hole
and

Code: Select all

  scattering  = .true.
  scattering_serta = .true.
  int_mob     = .false.
  carrier     = .true.
  ncarrier    =  1E13
  iterative_bte = .true.
for electron.

Best wishes,
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

baby123
Posts: 3
Joined: Mon Sep 13, 2021 11:37 am
Affiliation: Beijing University of science and t

Re: Calculation of mobility by EPW iteration

Post by baby123 »

Thank you for your reply. During the test, we found that in the SERTA calculation, using int_mob = .true., the carrier mobility of electrons and holes can be obtained at the same time. In the IBTE calculation, using int_mob = .true., the mobility of electrons and holes cannot be obtained at the same time. Are there any other parameters that need to be modified? I am looking forward to your answers. Thank you.

Sincerely,
Cao Shuo

baby123
Posts: 3
Joined: Mon Sep 13, 2021 11:37 am
Affiliation: Beijing University of science and t

Re: Calculation of mobility by EPW iteration

Post by baby123 »

In the IBTE calculation, if int_mob = .true. ncarrier = 1E13, the output file only shows the electron mobility. If int_mob = .true. ncarrier = -1E13, only the hole mobility is displayed. I am looking forward for your answers.

Sincerely,
Cao Shuo

Post Reply