problem with AbinitBandStructureMaker.py script

MULTIBINIT, aTDEP, ANADDB, optics, cut3d, mrg* postprocessors

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ssgmfh
Posts: 7
Joined: Fri Apr 20, 2012 7:46 am

problem with AbinitBandStructureMaker.py script

Post by ssgmfh » 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

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