Search found 43 matches

by mishchenka
Tue Jan 09, 2024 7:16 pm
Forum: Running the code
Topic: errors in the modeling of scattering rates for h-BN material
Replies: 0
Views: 14182

errors in the modeling of scattering rates for h-BN material

Good afternoon, I'd like to ask a question related to the appearance of errors and stopping of the modeling process during the determination of scattering rates for h-BN material. I have used QE v.7.2 and EPW v.5.8. The files BN.epw.in and BN.epw.out, as well as the computer output file, are shown i...
by mishchenka
Sun May 21, 2023 8:06 pm
Forum: Running the code
Topic: type of phonon mode
Replies: 2
Views: 11282

Re: type of phonon mode

Dear Hari,

thank you for responding to the letter, which contains useful and valuable information for me.


Best regards,

Valery
by mishchenka
Tue May 16, 2023 8:24 pm
Forum: Running the code
Topic: type of phonon mode
Replies: 2
Views: 11282

type of phonon mode

Dear All, could you explain how in the EPW program to determine the type of phonon mode, which is given by the parameter ν, represented in the simulation results by an integer value. For example, in Tutorial Tue. 5, March 19-23, 2018, "Electron-phonon coupling using Quantum Espresso," in Exercise 2,...
by mishchenka
Thu Oct 13, 2022 8:41 am
Forum: Running the code
Topic: hole mobility by IBTE
Replies: 0
Views: 9736

hole mobility by IBTE

Dear all. My question concerns simulation of hole mobility using iterative solution of Boltzmann equation for C2H2 structure. The programs QE-7.0 and EPW-5.4.1 were used. In the appendix there are three files which reflect features of modeling. I can send the other files, which I used in modeling, i...
by mishchenka
Wed Jan 05, 2022 12:47 pm
Forum: Running the code
Topic: modeling of scattering rates
Replies: 0
Views: 8979

modeling of scattering rates

Dear all, My questions concerns modeling of scattering rates in complex semiconductor structures. It is known that when using EPW it is possible to obtain the scattering rates when setting the parameters scattering_rates = .true. and scattering_rates_serta = .true. or scattering_rates_0rta = .true. ...
by mishchenka
Mon Nov 01, 2021 9:24 am
Forum: Electron-phonon
Topic: scattering rates in structure containing carbon and hydrogen atoms
Replies: 0
Views: 26398

scattering rates in structure containing carbon and hydrogen atoms

Dear all, I am trying to simulate a structure containing carbon and hydrogen atoms using the programs EPW 5.4 and QE-6.8. The program description says that the EPW 5.4 program includes the possibility of mode-resolved, i.e. phonon modes, scattering rates. In the scattering_rate_300 file I received, ...
by mishchenka
Sat Aug 07, 2021 6:46 pm
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 575416

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee, Thank you for your reply. In the appendix I send the compressed text of files C6Li1.epw.in and C6Li1.epw.out, with which I try to arrange printing of scattering rates values and electron velocities with operator wdata(i). On running these files the program stops with a warning: Unrecogn...
by mishchenka
Fri Aug 06, 2021 5:12 pm
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 575416

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee, Thank you for your reply. Thanks to your help and the choice of a 12x12x1 grid, it was possible to run the simulation with the EPW software without errors until the end. I would like to get and print out a number of simulation results to investigate scattering rates and velocity matrix ...
by mishchenka
Tue Aug 03, 2021 8:28 pm
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 575416

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee,

Sorry for the error, I am sending the text of the compressed C6Li1.nscf.out file from the simulation as attachment.

Thanks for the answer!

Best regards,
Mishchenka Valery
by mishchenka
Tue Aug 03, 2021 6:18 pm
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 575416

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee, I am sending you the text of the compressed file C2H1.nscf.out, which was obtained during the simulation, as an attachment. May I ask you one more question concerning this error observed during the simulation. I have tried to perform an analysis of the causes of the error. It is clear t...