search

SMTG-Bham / easyunfold

Band structure unfolding made easy!
https://smtg-bham.github.io/easyunfold/
MIT License
42 stars 11 forks source link

ValueError: Cannot found kpoint [ 0.5 -0.5 0. ] in PROCAR files #31

Closed khaledb9 closed 11 months ago

khaledb9 commented 1 year ago

Hello.

I did a bandunfolding with the split option into 7 calculations. The overall bandstructure is plotted but the plotting projections yields the error:

ValueError: Cannot found kpoint [ 0.5 -0.5 0. ] in PROCAR files

Strangely, the output of grep gives in the last procar file: k-point 9 : 0.50000000 -0.50000000 0.00000000 weight = 0.11111111

The point is there in the file but the program cannot find it.

zhubonan commented 1 year ago

Thanks for reporting the issue. Please more information about the error. I am afraid without such information it is impossible to know what causes the issue... Also, what code version are you using?

kavanase commented 12 months ago

@khaledb9 this error should be fixed with the updated code from #32 (as @zhubonan mentioned in #30). Can you please let us know if the updated code works for you now, or if you're still having issues? Thanks!

khaledb9 commented 11 months ago

Hi Sorry for the delayed response. The issue is solved and it was related to the handling of spin. Thanks !