mitsuaki1987 / sctk

Superconducting-Toolkit (SCTK) is a first-principles program package based on density functional theory for superconductors (SCDFT)
https://mitsuaki1987.github.io/sctk/
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I want to contribute production-level examples of Pb calculations #14

Closed alpinnovianus closed 6 months ago

alpinnovianus commented 8 months ago

Dear Dr. Kawamura,

As I follow the originally provided tutorial on Al and MgB2 that uses simplified parameters, I feel curious on the experience of running SCTK on production-level parameters.

Based on the parameters in your paper (Phys. Rev. B 101, 134511 (2020)), I try making input files and running calculations on the supercomputer. I find the results are close to the published values, so I believe these input files are reasonably okay.

Hence, if it's alright with you, I'd like to contribute my input and reference output files for Pb to enrich the documentation for SCTK. For example, these files will give future users an estimate of how much computing resources will be needed for production-level runs.

I updated the English tutorial page 'tutorial.rst' to fix some typo and add information on these contributed examples.

I hope you'll allow me to contribute to this code package.

If there's any mistake in these examples, please feel free to let me know!

Thank you for your consideration! Best regards, Alpin N. Tatan The University of Tokyo