[Wien] virtual crystal approximation

[Zhu, Jianxin]

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): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
#################################

From: <Meng>, Qingping <qmeng at bnl.gov<mailto:qmeng at bnl.gov>>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Date: Thursday, January 15, 2015 3:21 PM
To: "wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>" <wien at zeus.theochem.tuwien.ac.at<mailto:wien at 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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