Re: [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
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Re: [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  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
___
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
https://lists.quantum-espresso.org/mailman/listinfo/users

___
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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[QE-users] Orthorhombic unit cell

[sally issa]

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
___
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
https://lists.quantum-espresso.org/mailman/listinfo/users