[QE-users] Please help me to construct pw.x input file using space group and Wyckoff positions

[Husak Michal]

I suggest to make or get a CIF file and than use some of the WEB CIF-QE convertores

e.g.

https://www.materialscloud.org/work/tools/qeinputgenerator

This will generate input based on cartesian coordinates not using space group ...


I can try to investigate the issue, unfortunately I can find free access to the CIF anywhere ...


Michal


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Peshal Karki <pkarki at g.clemson.edu>
Sent: Tuesday, September 28, 2021 11:05 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Please help me to construct pw.x input file using space group and Wyckoff positions

Dear Users,
I am having trouble constructing an input file using the Wyckoff position and space group. I formed an input file using the space group and Wyckoff position for FeBiO3 (R3c h (161) ) but it crashed when I ran it. Could you please suggest to me where I made mistakes while forming the input file. My input file is attached below.

Thank you.

Best regards,
Peshal Karki
Graduate Student
Department of Physics and Astronomy
Clemson University