<div dir="ltr">Dear Michal, <div><br><div>Thank you very much. I like the method you suggested. </div></div><div><br></div><div>Best regards,</div><div>Peshal Karki</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Sep 29, 2021 at 2:59 PM Husak Michal <<a href="mailto:Michal.Husak@vscht.cz">Michal.Husak@vscht.cz</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I suggest to make or get a CIF file and than use some of the WEB CIF-QE convertores<br>
<br>
e.g.<br>
<br>
<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" rel="noreferrer" target="_blank">https://www.materialscloud.org/work/tools/qeinputgenerator</a><br>
<br>
This will generate input based on cartesian coordinates not using space group ...<br>
<br>
<br>
I can try to investigate the issue, unfortunately I can find free access to the CIF anywhere ...<br>
<br>
<br>
Michal<br>
<br>
<br>
________________________________<br>
From: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Peshal Karki <<a href="mailto:pkarki@g.clemson.edu" target="_blank">pkarki@g.clemson.edu</a>><br>
Sent: Tuesday, September 28, 2021 11:05 PM<br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Please help me to construct pw.x input file using space group and Wyckoff positions<br>
<br>
Dear Users,<br>
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.<br>
<br>
Thank you.<br>
<br>
Best regards,<br>
Peshal Karki<br>
Graduate Student<br>
Department of Physics and Astronomy<br>
Clemson University<br>
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</blockquote></div>