[Wien] Virtual-crystal

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Aug 22 07:40:25 CEST 2012

When you increase Z of an atom (with MULT=1) by x, increase also
NE in case.in2 by x.

Remember: VCA works only for "non-active" electrons in the valence band
(like Sr2+/La3+), but not for active ones (like O/F)

Am 22.08.2012 06:09, schrieb Jihoon Park:
> Dear Users,
> I am trying to perform a calculation using "virtual-crystal" method.
> I have found the way to do this and it is as below.
> - run through inil_lapw using default atomic numbers
> - edit nuclear charges in case.struct
> - edit corresponding occupancies in case.inst
> - edit the total number of electrons in case.in2
> - run SCF circle
> But I do not understand a few things.
> First, I do not know how I should change the occupation number. I have looked up the manual, but still confused.
> Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like "1.0, 2.0, 3.0 and so on..."
> Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2?
> For example, if the current # of electrons is 25, should I put the # of electrons as 26?
> All my best,
> Jihoon Park

Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at

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