If you know the space group number N, set variable "space_group=N", then
set "nat" to the number of wyckoff positions (not of atoms), then
provide atomic positions as follows
ATOMIC_POSITIONS crystal_sg
X 4c y
where X=your atomic symbol, y=the value of parameter "y".
Paolo
On 09/03/2023 18:03, sally issa wrote:
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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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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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