Dear all, I want to do virtual crystal calculation. I change Fe's Z to 26.2. I also change case.inst to: Fe Ar 3 3, 2, 2.0 N 3, 2, 2.0 N 3, -3, 2.5 N 3, -3, 0.0 N 4, -1, 1.0 N 4, -1, 0.7 N I checked the Mail Archive. Someone said I also need change NE in case.in2. I do not know how to change it, and why I need change NE. I also do not know NE's means. Could you tell me. Thank you. Best, Qingping Meng
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
