[QE-users] Orthorhombic unit cell

[Vahid Askarpour]

Usually, if there is x-ray data on single crystals, the wyckoff positions are given there. Alternatively, one can use evolutionary algorithms such as USPEX to generate stable structures but this could be time consuming.

Cheers,
Vahid

Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, Canada

On Mar 9, 2023, at 1:03 PM, sally issa <sally.issa1 at outlook.com> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Good morning all,

Is there anyone have worked with orthorhombic cell?
I want to define the unit cell for orthorhombic with 4 atoms:(0,y,1/4),(0,-y, 3/4), (1/2, y+1/2, 1/4) and (-1/2, -y+1/2, 3/4).
With wyckoff position (4c).
I don’t have idea how define y.
Do you have suggestions ?

Thank you
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