wannierize error

[ru li]

Dear all, 

when I try to wannierize the calculated dft band structure, i got this error, any advices on that? attachment is my input file.

[Edward Linscott]

Dear Ru Li,

Can you please try upgrading to the latest version of koopmans and then trying this again? If this does not work, please double-check for me what version of `koopmans` and `ase-koopmans` that you are using. 

For your convenience, I attach below an updated input file that should work with the latest version of `koopmans`. Your old input file will not work with the new version of koopmans because we recently tweaked the format of the `w90` block (we have removed the "occ" and "emp" subblocks) -- for more detail see https://koopmans-functionals.org/en/latest/input_file.html#the-w90-subblock.

In the modified input file I have only wannierized the empty Ca 4s states (and not N p, As p, or Sb p) and you will probably want to optimize the w90 windows further, but it should be a good starting point.

Good luck, and let us know how you get on!

Edward

[ru li]

Dear Edward

After upgrading to the latest version, the issue has been resolved, thank you for your help.

Regards

Ru

Edward Linscott <edwardl...@gmail.com> 于2022年12月5日周一 22:49写道：

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