----- Forwarded Message ----- From: David Kostov <[email protected]>To: [email protected] <[email protected]>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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