ABINIT Discussion Forums

Hello!

I am now trying to draw the band structure of the ionic crystal by AbinitBandStructureMaker.py.
The .dbs file is successfully generated.
However,.agr file cannot be obtaned by the command,

> python AbinitBandStructureMaker.py t3x.out.dbs

The error message was,

> =========================================
> AbinitBandStructureMaker.py version 1.2
> =========================================
> Traceback (most recent call last):
> File "AbinitBandStructureMaker.py", line 1273, in <module>
> maxlist.append(ctrl.Y[i][ctrl.nvalenceband-1])
> IndexError: index out of bounds

I wish somebody could teach me what was wrong, and what should I do.

Thanks.

Hello,

I have the same problem. If I change the number 1 to 20 or 30 it works. But I did not understand it.


Did you get solution or not?

Thanks
Sabin

Dear Sabin,

I have increased "nband" parameter in *.in file larger than "nband" value in the output dos file.
Then I have succeeded to obtain *.agr file.

Thank you very much for your suggestion.