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 -----------------------------------------