pyw90 pre band and pyw90 auto run issues.

[good-mood-everyday]

I typed the command 'pyw90 pre band'. Finally it shows error: TypeError: argument of type 'NoneType' is not iterable. This is the soc calculation (non-collinear). Does it support the soc case? Or this error is due to some other problems?

Without this file, I can't use 'pyw90 auto run' to get the final optimized inner and outer windows.

I tried to use vaspkit output band file as bnd.dat file since they look the same format. But another error shows up when I use 'pyw90 auto run': UnboundLocalError: local variable 'run_file_job_name' referenced before assignment But in the config.py file I only saw it is in the function. I also can't modify the file since it's read only in my cluster.

How to solve these issues?

Thanks.

[Cloudiiink]

Apologies for the late reply. Since I uploaded the program, I have shifted my attention.

1. The first error with the pyw90 pre band command might be a mismatched KPOINTS file problem. pyw90 utilizes pymatgen to parse vasprun.xml. Therefore, a valid KPOINTS file with line-mode is required. You can specify the location of data with parameter --path your_band_structure_run_folder. The default working folder is ., the current folder where you type the command.
2. The second error appears to be an input file problem with your submission script. In config.py, I use the regular expression ^\s*#\s*SBATCH -(\-job\-name|J)\s*=?(.+)\n to identify the job_name for further job state detection. There may be an error if there are blanks or somthing else before #SBATCH string in your submission script. If you could provide some specific details, I would greatly appreciate it.

Hope the above messages will solve the issues :)