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 <[email protected]> on behalf of Peshal Karki <[email protected]> Sent: Tuesday, September 28, 2021 11:05 PM To: [email protected] 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
