[Pw_forum] Mis-printing of QE manual about primitive vectors of FCC and BCC?

Tsung-Lung Li quantum at mail.ncyu.edu.tw
Wed Mar 23 14:24:16 CET 2016


Dear QE users:

I am new to QE, and am trying to go through QE manual and tutorials to 
learn QE.

On page "espresso-5.3.0/PW/Doc/INPUT_PW.html#idp28918944"
I read the following about ibrav

ibrav = 2  cubic F (fcc)
            v1 = (a/2)(-1,0,1),  v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
ibrav = 3  cubic I (bcc)
            v1 = (a/2)(1,1,1),  v2 = (a/2)(-1,1,1),  v3 = (a/2)(-1,-1,1)

 From my solid state physics textbook, I learned the primitive vectors

For FCC,  v1 = (a/2)(0,1,1),  v2 = (a/2)(1,0,1), v3 = (a/2)(1,1,0)
For BCC,  v1 = (a/2)(-1,1,1),  v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1)

Why is there this difference?  Is it a mis-printing of QE manual?

If is is not a mis-printing of QE manual, could you please point me to 
the right reference?

Thank you very much.


Sincerely,
Tsung-Lung Li




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