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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.
The text was updated successfully, but these errors were encountered:
Apologies for the late reply. Since I uploaded the program, I have shifted my attention.
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.
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.
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.
The text was updated successfully, but these errors were encountered: