Dear Dr. Gerhard H. Fecher and other users,
I am sorry that I send the same question multiple times. I think my account setting has some problems, therefore, I thought that my message was not sent. That's why I tried to send multiple time. Thank you for your answers. All my best, Jihoon Park On Fri, Aug 24, 2012 at 10:27 AM, Jihoon Park < maximumenergyproduct at gmail.com> wrote: > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/26c62374/attachment.htm>