[QE-users] Fw: fcc cell parameters

[David Kostov]

   ----- Forwarded Message ----- From: David Kostov <dkca at yahoo.com>To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>Sent: Tuesday, September 17, 2019, 3:00:06 p.m. CSTSubject: fcc cell parameters
 Dear QE users
I am having a very basic question regading the way of defining the structure in QE. I am trying to understand the way of defining "cell parameter" section when using the symmetry of the structure in scf.in file  of QE. 

For a fcc structure I saw in the pw.x definition that with ibrave=0 , we can define (I believe it is for primitive structure?)

CELL_PARAMETERa/2(-1,0,1)  
a/2(0,1,1)
a/2(-1,1,0)My question is; can we also define this as below.a/2(1,0,1)  
a/2(0,1,1)
a/2(1,1,0)and does the order matters? ( I mean if I rotate this as below, does it requires any changes to the way I should give atomic positions? if so how to decide?)
a/2(0,1,1)
a/2(1,0,1)  
a/2(1,1,0)

Thank you
D.

  
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