Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Wien2k support have been added #323

Closed
wants to merge 16 commits into from

Conversation

SergeevGregory
Copy link

Wien2k support was added.
Next files have been modified:
phono3py/interface/calculator.py
phono3py/phonon3/dataset.py
phono3py/cui/create_force_sets.py
phono3py/cui/create_supercells.py

Next files have been added:
phono3py/interface/wien2k.py
examples/Si-wien2k/README.md
examples/Si-wien2k/FORCES_FC3
examples/Si-wien2k/Si.struct
examples/Si-wien2k/phono3py_disp.yaml
examples/supercell_out.zip <---- Problems adding due to file size!

@atztogo
Copy link
Member

atztogo commented Dec 27, 2024

Thanks.
Please send supercell_out.zip to me (atz.togo@gmail.com).
Your commit contains phono3py/conductivity/direct_solution.py. This is unnecessary (probably this came from for-win branch). I can merge other files than phono3py/conductivity/direct_solution.py if you like. But I am not familiar with git, so the commit will be done by me.

@SergeevGregory
Copy link
Author

No problems about direct_solution.py. As you wish.
Link to file have been sent to atz.togo@gmail.com

@atztogo atztogo mentioned this pull request Dec 27, 2024
@atztogo
Copy link
Member

atztogo commented Dec 27, 2024

@SergeevGregory, your commit was merged at #324 . So I will close this PR. I will take care of supercell_out.zip later.

@atztogo atztogo closed this Dec 27, 2024
@atztogo
Copy link
Member

atztogo commented Dec 27, 2024

I grepped necessary lines of scf files to parse forces, and the shortened files were put in example/Si-wien2k directory. README.md was updated for it. See #325.

@atztogo
Copy link
Member

atztogo commented Dec 28, 2024

See also #326.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants