[Wien] hello!

[E B Lombardi]

Dear Niguangxin

Please accept my apologies for not replying sooner.
I am sending this reply via the Wien2k mailing list since others may 
have similar questions.

The crystal constants for wurtzite ZnO (zincite) are given in Ref 31 in 
the ZnO:Ti article (PRB 73, 075202).
Two websites for crystal lattice data in general include 
http://cst-www.nrl.navy.mil/lattice/spcgrp/ and 
http://rruff.geo.arizona.edu/AMS/amcsd.php .

Note in that article the typing error, u=0.345, should be u=0.382.

The RMT can be set automatically – see the Quick Start chapter in the 
Wien2k user’s guide.
The magnetic moment (amongst others) is summarized in the case.scf file 
(see the :MM labels; this is discussed in the Wien2k users guide).

Regards

Enrico Lombardi

niguangxin wrote:
 > I am sorry to trouble you.firstly let me introduce myself,I am a
 > Chinese graduate student whose research field is calculate and
 > simulate some intriguing materails properties like your research
 > group,I found your article which is about Ti doped ZnO,I think
 > this calculate is intriguing,so i want have a try,my software is
 > WIEN2K code,Would you give me the ZnO`s ctystal
 > constants and its elements positionsand the RMT data,and
 > I also hope you can give me some good advice to this field
 > for i am a fresh man,Would you show me how to calculate
 > the magnetic and film properties?
 > I hope and wish your answer!
 > Thank you very much!!!


-- 
Dr E B Lombardi
Physics Department
University of South Africa
P.O. Box 392
UNISA 0003
Pretoria
South Africa

Tel: +27 (0)12 429 8654 / 8027
Fax: +27 (0)12 429 3643
E-mail: lombaeb at science.unisa.ac.za