If you did not understand the answers that Peter and me gave already, then you should read the manual on the page about case.inst e.g.: pages 78 ff for Version 11.1
Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Jihoon Park [maximumenergyproduct at gmail.com] Gesendet: Freitag, 24. August 2012 17:27 An: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] Virtual-crystal 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