Search found 37 matches

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: 1146

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: 1146

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: 1146

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: 1146

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...
by mishchenka
Sat Jul 31, 2021 8:47 am
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 1146

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee, Thank you for your response to the letter of July 29, 2021. There was an error in the text in the previous letter today. I removed the value of nosym = .true in both files scf.in and nscf.in as you recommended. I used EPW 5.3.1 and QE-6.7 for the simulation, the execution of pw.x and ph...
by mishchenka
Sat Jul 31, 2021 8:05 am
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 1146

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee, Thank you for your response to the letter of July 29, 2021. I have set nosym = .true in both files scf.in and nscf.in as you recommended. I used EPW 5.3.1 and QE-6.7 for the simulation. The execution of pw.x and ph.x went without problems. But when running the EPW 5.3.1 program using th...
by mishchenka
Thu Jul 29, 2021 7:39 am
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 1146

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee,


I am sending the text of the compressed file C2H1.ph.out .

Best regards,
Mishchenka Valery.
by mishchenka
Thu Jul 29, 2021 7:37 am
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 1146

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee,

I am sending the text of the compressed files of C2H1.nscf.out, C2H1.epw.in, C2H1.epw.out. File C2H1.ph.out will be in the next mails since I can send only three files in one e-mail.
How can I solve this problems? Thanks for the answer!

Best regards,
Mishchenka Valery.
by mishchenka
Thu Jul 29, 2021 7:35 am
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 1146

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee, I am trying to perform a simulation of a structure containing carbon and lithium atoms using EPW 5.3.1 and QE-6.7 software and I am making changes to the input files. Execution of all initial stages of simulation passes without errors and remarks. But when I run the EPW 5.3.1 program us...
by mishchenka
Tue Jul 27, 2021 7:14 pm
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 1146

Re: simulation of the structure containing carbon and lithium atoms

Dear H. Lee, Thank you for your response to the letter of July 24, 2021. I checked what you asked me to do and all my necessary phonon-related files are in the correct folder specified by the input of dvscf_dir in epw.in. Additionally, I have opened and viewed some of these files in the specified fo...