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quanshengwu / wannier_tools

WannierTools: An open-source software package for novel topological materials. Full documentation:
http://www.wanniertools.org
GNU General Public License v3.0
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VASP Wann90 interface #129

Open isamathr opened 1 year ago

isamathr commented 1 year ago

Create the input file of wanniertools software based on VASP and Wannier90 output

The Process requires

  1. A self consistent calculation with VASP
  2. Wannier functions construction with Wannier90
  3. Band structure calculation with VASP
quanshengwu commented 9 months ago

Dear Ilias,

Thanks for joining the development of WannierTools.

I read your code create_wanniertools_input.py. It's well written. I like it. Before merging it into the master branch, could you please make the code more user-friendly?

  1. Provide a user guide at the top of create_wanniertools_input.py.
  2. For all parameters, It's better setting a default value such that this script can be run to generate a wt.in file. For user, it will be frustrated if there is no output. Best, Quansheng
isamathr commented 9 months ago

Dear Quansheng,

Thank you for your kind words. I modified the code to make it more user friendly according to your suggestions. You can have a look at the updated file 'create_wanniertools_input.py'

Best regards, Ilias