AbinitBandStructureMaker computes wrong # of valence elctrn
Posted: 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]))
nion.append(float(ctrl.filedata[i+3].split()[1]))