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

Peshal Karki pkarki at g.clemson.edu
Tue Sep 28 23:05:38 CEST 2021


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
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