AbinitBandStructureMaker computes wrong # of valence elctrn

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

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bahadir.altintas
Posts: 5
Joined: Wed Jul 20, 2011 4:33 pm

AbinitBandStructureMaker computes wrong # of valence elctrn

Post by bahadir.altintas » Wed Jul 20, 2011 4:41 pm

does anyone have problem with the AbinitBandStructureMaker.py that comes with the latest version of Abinit 6.8.1? It calculates the wrong number of valence electrons for my system and i just fixed it by changing the line #781 as follows
nion.append(float(ctrl.filedata[i+3].split()[1]))
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mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: AbinitBandStructureMaker computes wrong # of valence elc

Post by mverstra » Fri Aug 19, 2011 11:04 am

This is a bug, not a code modification, please post in the relevant forum for plugins add-ons etc...
Matthieu Verstraete
University of Liege, Belgium
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