[QE-users] Orthorhombic unit cell

[Paolo Giannozzi]

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