abinitbandstructuremaker error..

Total energy, geometry optimization, DFT+U, spin....

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ucchausaigon
Posts: 5
Joined: Wed Oct 22, 2014 1:51 pm

abinitbandstructuremaker error..

Post by ucchausaigon » Wed Oct 29, 2014 1:16 pm

Dear all users,
i have installed abinit-7.0.5 on my pc.i did band structure calculation but when i use AbinitBandStructureMaker.py to plot band structure i can not creat *agr file. i have this error:

AbinitBandStructureMaker.py version 1.2
=========================================
Traceback (most recent call last):
File "AbinitBandStructureMaker.py", line 1273, in <module>
maxlist.append(ctrl.Y[i][ctrl.nvalenceband-20])
IndexError: index out of bounds
i changed 20 to 30 in AbinitBandStructureMaker.py but i have same error.
would you please guide me?
Best regards.

ygillet
Posts: 9
Joined: Fri Sep 02, 2011 8:06 am

Re: abinitbandstructuremaker error..

Post by ygillet » Wed Oct 29, 2014 1:44 pm

Hello !

Could you check whether the number of bands indicated in the *dbs file is correct ?

Best regards

Yannick

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