Calculation of mobility by EPW iteration

General discussion around the EPW software

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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: 1
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: 598
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
Dr. Samuel Poncé
Institute of Materials
École Polytechnique Fédérale de Lausanne (EPFL)
Switzerland
Web: https://www.samuelponce.com

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