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
Calculation of mobility by EPW iteration
Moderator: hlee

 Posts: 1
 Joined: Thu May 06, 2021 2:14 am
 Affiliation: physics
Re: Calculation of mobility by EPW iteration
Have you solved it, please? I have the same problem
Re: Calculation of mobility by EPW iteration
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:
for hole
and
for electron.
Best wishes,
Samuel
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.
and
Code: Select all
scattering = .true.
scattering_serta = .true.
int_mob = .false.
carrier = .true.
ncarrier = 1E13
iterative_bte = .true.
Best wishes,
Samuel
Dr. Samuel Poncé
Institute of Materials
École Polytechnique Fédérale de Lausanne (EPFL)
Switzerland
Web: https://www.samuelponce.com
Institute of Materials
École Polytechnique Fédérale de Lausanne (EPFL)
Switzerland
Web: https://www.samuelponce.com