[Wannier] Preparation of the projections block

Jian-Xin Zhu jxzhu at lanl.gov
Mon Aug 2 22:53:46 CEST 2010


Dear Jonathan and Respectful Wannier Users,

When I prepare the projections block in the case.win file, a question arises ---

If I have a 2 types of Vanadium atoms in the unit cell for ab-inition calculations and each type has 4 equivalent V atoms,
how many lines should I put in the 
Begin Projections 
...
End Projections
block? 

From the Wannier90: User Guide, I read on page 34 "C, Al etc. applies to all atoms of that type". 
So I understand I should put in 2 lines since there are two types of Vanadium. As such, I prepare the 
projections block as follows: 

Begin Projections 
V: l=0;l=1;l=2
V: l=0;l=1;l=2
End Projections

However, I want to make sure my understanding is correct. 

Best regards,

Jianxin

--
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Jian-Xin Zhu, Ph.D
Theorertical Division, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Emai: jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
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