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/20120824/771547c7/attachment.htm>
