[QE-users] fcc cell parameters

[Paolo Giannozzi]

On Tue, Sep 17, 2019 at 11:00 PM David Kostov <dkca at yahoo.com> wrote:

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

primitive, yes

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?
>

it is a good habit to use right-handed triplets, but I think QE works also
with left-handed ones.

Paolo


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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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