An error occurred while parsing DOS data in pre menu: ValueError: max() arg is an empty sequence

[LiFu1997]

Dear developer,

Fristly, thanks your very nice python scripy to predict the window and orbital in wannier.win file. But when I use this command want to get some informations in a new compoun: pyw90 pre dos --path .. -e -1 1 --rm-fermi --plot, there is an error like that:ValueError: max() arg is an empty sequence.

Can you help me how to reslove this problem?

Best regards

[Cloudiiink]

It would be helpful if you could provide the complete error message output (e.g. the location of the error function and file). With the information you have provided, I am unable to replicate your error.

[Cloudiiink]

After private conversation, the error arises from the incorrect configuration of LORBIT in the VASP input file. Consequently, the code is unable to locate and convert the pDOS information in vasprun.xml, resulting in an empty dataframe. Since the analysis of pDOS necessitates the decomposed orbital projection information in vasprun.xml, it should be imperative to set LORBIT=11 in the computation. So the code should include some additional checks and message hints as an improvement.

Furthermore, during the discussion, another typo error in the input parameters in README.md has already been rectified.