Search found 43 matches

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: 575414

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: 575414

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: 575414

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: 575414

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: 575414

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: 575414

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...
by mishchenka
Sat Jul 24, 2021 7:55 pm
Forum: Running the code
Topic: simulation of the structure containing carbon and lithium atoms
Replies: 18
Views: 575414

simulation of the structure containing carbon and lithium atoms

Dear all, I tried to perform a simulation of the structure containing carbon and lithium atoms using EPW 5.3.1 and QE-6.7 programs. The execution of all previous steps passed without errors and remarks. But when running the EPW 5.3.1 program using the C6Li1.epw.in file, I got a warning: malloc(): sm...
by mishchenka
Tue Jun 29, 2021 2:37 pm
Forum: Running the code
Topic: Modeling of the SiC
Replies: 11
Views: 7004

Re: Modeling of the SiC

Dear H. Lee, Thank you for your help and response to the letter of June 20, 2021.I was able to do all the modeling that is associated with the test case for the SiC material. At this time, the structure and some features of the simulation using the EPW program have become clear. I will try to use th...
by mishchenka
Sun Jun 20, 2021 8:57 pm
Forum: Running the code
Topic: Modeling of the SiC
Replies: 11
Views: 7004

Re: Modeling of the SiC

Dear H. Lee, Thank you for your response to the letter of June 18, 2021. Following your instructions I ran the command sequence shown in screenshot n10 in the appendix. As you see (screenshot n10), the sic command went through without problems. But when I running the program epw.x with the input fil...
by mishchenka
Fri Jun 18, 2021 1:50 pm
Forum: Running the code
Topic: Modeling of the SiC
Replies: 11
Views: 7004

Re: Modeling of the SiC

Dear H. Lee, Thank you for your response to the letter of June 17, 2021. According to your instructions I executed the command suggested in your letter. However, when I entered the sic there was an error as shown in the screenshot n9 in the appendix. My files _ph0/sic.q2_/sic.wfc ( and the other 15 ...