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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

The pyw90 cannot be installed with pip install pyw90? could this question be solved?

Dear sir
Sorry to bother, I found that the calculated EIGENVAL file with SOC is consistent with the non-spinful system, we know that with the SOC system, the number of energy bands should be doubled. For example, without SOC in wannier90, I need 78 bands. But with SOC, I need 156（value of num_wann ） bands, but I am running 'pyw90 pre dos --path . -e -4.85 20 --extra' command gives the following:
Dis frozen window table
The table is sorted according to the percentage of pdos/tdos.
If you want to see suggestion, please use menu.
dis_froz_min dis_froz_max N pdos tdos percent
14 2.738141 9.432657 78 78.269155 94.001511 0.832637
12 2.536791 8.672642 78 75.261777 91.590000 0.821725
15 2.754595 9.642980 78 75.859495 92.353371 0.821405
24 3.434191 10.819870 78 61.310056 74.819549 0.819439
13 2.678902 8.778362 78 71.441945 87.184462 0.819434...
The above parameter N only shows 78, I think it should affect the accuracy of the energy window here, I hope to get your guidance.
Thank you very much for your attention and support. I look forward to your response.dis_win_min(max)pyw90 eig suggest

Sincerely,
JiuYin Li

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.

When I have it installed and ready to use with pyw90 -h, i got an error: 'type' object is not subscriptable.

when i run the command " pyw90 auto run "
it report TypeError: 'type' object is not subscriptable
does it need some input? why report this error? thank you for your advice.

Dear Sir

I hope this email finds you well. I am writing to seek guidance regarding the determination of an appropriate fitting window for my analysis.

After carefully studying the relevant materials, I am still uncertain about how to determine the fitting window. Specifically, I have encountered difficulties in understanding how to generate a suggested interval for fitting.

Allow me to provide some context. Currently, I am working with a set of 32 Wannier functions, and I would like to fit a band within an energy range of 2eV above and below the Fermi level. However, I am unsure about the steps involved in generating a suitable interval for fitting.

Could you please provide me with some advice or guidance on how to proceed in determining the suggested window?

Thank you very much for your attention and support. I look forward to your response.

Sincerely,
zhouchao