[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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