problem with AbinitBandStructureMaker.py script
Posted: Thu May 03, 2012 7:59 am
hi ,
I want to plot my band structure by python i mean i want to change my out put to dbs file and my dbs file to agr file . agr file is a file than can be plotted by xmgrace software in linux system.
I MEAN :
file.out ===> file.out.dbs ====> file.out.dbs.agr
MY PROBLEM ....
file.out to file.out.dbs is successfully changed but When I want to change my file.out.dbs to file.out.dbs.agr
leads to an error like this...
Traceback (most recent call last):
File "AbinitBandStructureMaker.py", line 1283, in <module>
minLUMOlist.append(ctrl.Y[i][ctrl.nvalenceband])
IndexError: index out of bounds
how Can i plot my band structure??
Please guide
waiting for your response
I want to plot my band structure by python i mean i want to change my out put to dbs file and my dbs file to agr file . agr file is a file than can be plotted by xmgrace software in linux system.
I MEAN :
file.out ===> file.out.dbs ====> file.out.dbs.agr
MY PROBLEM ....
file.out to file.out.dbs is successfully changed but When I want to change my file.out.dbs to file.out.dbs.agr
leads to an error like this...
Traceback (most recent call last):
File "AbinitBandStructureMaker.py", line 1283, in <module>
minLUMOlist.append(ctrl.Y[i][ctrl.nvalenceband])
IndexError: index out of bounds
how Can i plot my band structure??
Please guide
waiting for your response