Please guide me about the following error:-
When i use ngkpt as 2 2 2 in my input file, plotting using abinit band structure.py script;using dataset 1 successfully created.
while dataset 2 failed to make .agr file
But when i use ngkpt as 4 4 4 in my input file,plotting abinit band structure.py script;both dataset 1 and 2 failed to form .agr file to be further use to plot.
i got the following error:
"minLUMOlist.append(ctrl.Y[i][ctrl.nvalenceband])
IndexError: index out of bounds"
i didn't understand how to remove this error.
i would appreciate if someone can guide me about it.