Hello, As I recall, it is nonessential to change the value in case.inst. But the change of NE in case.in2 is important. It is straight to do so — when you change Fe 26 to 26.2 in case.struct, add 0.2*number of Fe (in the considered unit cell) to the existing NE. The reason is simple --- With 26 to 26.2, the valence electron count is increased.
Cheers, Jianxin ################################# Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email (main): jx...@lanl.gov Email (backup): physjx...@gmail.com ################################# From: <Meng>, Qingping <qm...@bnl.gov<mailto:qm...@bnl.gov>> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>> Date: Thursday, January 15, 2015 3:21 PM To: "wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>" <wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>> Subject: [Wien] virtual crystal approximation 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
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