Calculation of mobility by EPW iteration

[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]

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

[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

[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]

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