[QE-users] [SPAM] Incorrect Visualization of Ba₂ZrS₄ Body-Centered Tetragonal Structure in XCrySDen from Quantum ESPRESSO Input

[Husak Michal]

Can you supply a CIF file with space group, so we can see what you expect ?
Can you check the CIF yourself by e.g. Mercury ?
Automatic conversion from CIF is most reliable method for most DFT programs
input creation ...

Michal
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Asma Khatun <asma at tch.hstu.ac.bd>
Sent: Friday, April 25, 2025 6:54:27 PM
To: users at lists.quantum-espresso.org
Subject: [SPAM] [QE-users] Incorrect Visualization of Ba₂ZrS₄ Body-Centered Tetragonal Structure in XCrySDen from Quantum ESPRESSO Input


Dear Quantum ESPRESSO Community,

I am trying to model the Ba₂ZrS₄ compound with a body-centered tetragonal (bct) structure using Quantum ESPRESSO. However, when I visualize the structure using XCrySDen from my SCF input file (ba2zrs4.scf.in<http://ba2zrs4.scf.in>), the crystal does not appear as expected. The atomic positions and symmetry seem incorrect even before running any calculation.
To help identify the issue, I have attached:

a) ba2zrs4.scf.in<http://ba2zrs4.scf.in>: My input file used for visualization.

b) unitcell.png:  The structure as visualized in XCrySDen.

Could anyone kindly review my input file and advise if there is any mistake in the lattice vectors, atomic positions, or crystal symmetry definition? Any help would be sincerely appreciated.

Thank you very much for your time and support.

Best regards,
Mst. Asma Khatun
PhD Fellow, Department of Physics
University of Rajshahi, Bangladesh

whatsapp: +8801723674001

e-mail: asma at tch.hstu.ac.bd<mailto:asma at tch.hstu.ac.bd>
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