Modeling of the graphene

[mishchenka]

Dear H. Lee,

Thanks for your letter, I installed the lapack-3.6.1 and wannier90-v3.1.0 in the EPW and Install folders in the common directory. However, again the installation of the EPW program, which came with QE-6.7, failed and a same message was received:
Make: *** [epw] Error 1

Maybe the folders lapack-3.6.1 and wannier90-v3.1.0 have to be installed in another location. I work alone and don't have a cluster of machines.
How can I solve this problems? Thanks for the answer!

Best regards,
Mishchenka Valery.

Translated with www.DeepL.com/Translator (free version)

[mishchenka]

Dear H. Lee,

Thanks for your letter, I installed the lapack-3.6.1 and wannier90-v3.1.0 in the EPW and Install folders in the common directory. However, again the installation of the EPW program, which came with QE-6.7, failed and a same message was received:
Make: *** [epw] Error 1

Maybe the folders lapack-3.6.1 and wannier90-v3.1.0 have to be installed in another location. I work alone and don't have a cluster of machines.
How can I solve this problems? Thanks for the answer!

Best regards,
Mishchenka Valery.

[mishchenka]

Dear H. Lee,

Thank you for your letter and help, I have installed the EPW 5.3 program in my computer.

When I run the program to execute with input file C2H1.epw.in, I get an error:

Xml data file ././.save/data-file-schema.xml not found

Now I try to solve this problem.

Best regards,

Mishchenka Valery.

[mishchenka]

Dear H. Lee,

I received your letter where you offer me to send the input and output files obtained for the study of graphene with hydrogen atoms. Taking into account your recommendation, I used EPW 5.3.1 and QE-6.7 programs in the last calculations. The execution of programs pw.x and ph.x passed without remarks. But when I ran EPW 5.3.1 using the file C2H1.epw.in, I got a warning:

Error in routine epw_setup(1):
coarse k-mesh needs to be strictly positive in 1st BZ
stopping ....

I attach in .rar form the texts of C2H1.scf.in, C2H1.scf.out, C2H1.ph.in, C2H1.ph.out, C2H1.epw.in, C2H1.epw.out.
How can I solve these problems? Maybe use a more accurate mesh for k? Thanks for the answer!

Best regards,
Mishchenka Valery.

[hlee]

Dear Mishchenka Valery:

In addition, I would like to look at all of your inputs and outputs (scf.in, scf.out, nscf.in, nscf.out, ph.in, ph.out, epw.in, and epw.out).

Although I asked you to provide all inputs and outputs, I can't find some inputs and outputs in your attached files.

Error in routine epw_setup(1):
coarse k-mesh needs to be strictly positive in 1st BZ
stopping ....

I need to look at nscf.in, but I guess that you didn't provide the k-point list on the full BZ with the range of [0, 1) from kmesh.pl in Wannier90.
I would suggest you to study and understand fully the examples in the EPW package before the production run for your research.

Sincerely,

H. Lee

[mishchenka]

Dear H. Lee,

Thank you for your reply. Please find enclosed texts of files C2H1.ph.in, C2H1B.epw.in, C2H1B.epw.out.
Files C2H1B.epw.in, C2H1B.epw.out I created today for 12x12x1 grid with program kmesh.pl located in Wannier90. I could not attach the files C2H1.scf.in, C2H1.scf.out, C2H1.ph.out to this e-mail for some unknown to me reason. I will try to send the files C2H1.scf.in, C2H1.scf.out, C2H1.ph.out in the next letter.

The EPW 5.3.1 program gives me a warning when I use C2H1B.epw.in:

Error in routine epw_setup(1):
coarse k-mesh needs to be strictly positive in BZ
Stopping ....

How can i solve this problem ? Thanks for the answer!

Best regards,
Mishchenka Valery.

[mishchenka]

Dear H. Lee,

In addition to my previous letter, I am sending you the texts of files C2H1.scf.in, C2H1.scf.out, and C2H1.ph.out.

Best regards,
Mishchenka Valery.

[mishchenka]

Dear H. Lee,

In addition to my previous letter, I am sending you the texts of files C2H1.nscf.in, C2H1.nscf.out.

Best regards,
Mishchenka Valery.

[hlee]

Dear mishchenka:

I have difficulty with viewing the contents of rar files.
Please (1) use other compressed file formats such as tar, tar.gz, or zip or (2) upload the original files (not compressed).

Sincerely,

H. Lee

[mishchenka]

Dear H. Lee,

Thank you for your reply, excuse me for many letters. I will try to send you texts of C2H1.scf.in, C2H1.scf.out, C2H1.ph.in, C2H1.ph.out, C2H1.epw.in, C2H1.epw.out files with .tar.gz extension by one or several letters.

I was looking at examples of modeling on your website of different materials, and SiC material in particular, using the EPW program. I noticed that after running the ph.x program and before running the epw.x program an additional program pp.py is used. However, when running the pp.py program from the QE-6.7 program suite for my material, I got the answer:

bash: /home/user/ge-6.7/EPW/bin/pp.py: permission denied.

When I looked at the files in the SiC example material, I noticed that another program, pp.py, was being used. When running this program on the SiC material

/home/user/qe-6.7/qe-6.7/EPW/examples/sic/phonons/pp.py

I get the response:

from: can't read /var/mail/builtins
/home/user/qe-6.7/qe-6.7/EPW/examples/sic/phonons/pp.py: line 7: import: command not found
/home/user/qe-6.7/qe-6.7/EPW/examples/sic/phonons/pp.py: line 8: import: command not found
/home/user/qe-6.7/qe-6.7/EPW/examples/sic/phonons/pp.py: line 11: syntax error near unexpected token '('
/home/user/qe-6.7/qe-6.7/EPW/examples/sic/phonons/pp.py: line 11: 'prefix = input ('Enter the prefix used for PH calculations (e.g. diam)\n')'

Maybe my simulation problems are related to the correct and proper execution of the pp.py program. However, in order to run this program, I need instructions and explanations on how to run this program. Thank you for your reply.
I am sending two versions of files with the .epx extension. I tried different ways to run the epw.x file.

Best regards,
Mishchenka Valery.