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<div class="moz-cite-prefix">Dear Aziz <br>
<br>
you can use the CIF file coordinates directly using the
crystal_sg format for the coordinates in atomic positions, and
specify the space_group number in the system namelist ( please
look at the input documentation ). <br>
<br>
This information is all contained in the CIF file. You were also
using the wrong ibrav, <br>
if you look at the axes angles you can see that A and B axes are
orthogonal to C axis and they form a 120 angle between them so I
guess should be ibrav=4 not 5. <br>
<br>
Other thing for the CIF files includes 3 coordinates even for the
3a positions, 2 of them are redundant and I don't know why the
programs stops instead of ignoring them so you have to take them
off the input. <br>
<br>
You can find more information about any wyckoff position in this
site <br>
<br>
<a class="moz-txt-link-freetext" href="http://www.cryst.ehu.es/cryst/get_wp.html">http://www.cryst.ehu.es/cryst/get_wp.html</a><br>
<br>
I attach an input file with Wyckoff position for your case, I hope
it works<br>
<br>
regards - Pietro <br>
<br>
<br>
On 10/30/2018 09:30 PM, Aziz Fall wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAJxaeBL4B9XCEppmgqpLHzsiHPX057zpSzfESDZE+jWfZsrZQw@mail.gmail.com">
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<div dir="ltr">Dear Quantum Espresso team,
<div><br>
</div>
<div>I am a researcher from the University of Michigan Ann
Arbor. I am still fairly new to Quantum Espresso. I have been
recently trying to run a band structure calculation of CrI3.
The first step I took was to write the scf input file for CrI3
and plug in all of the cell parameters and atomic positions
from a corresponding CIF file that I downloaded from Springer.
But when I visualize the scf file in XCrysden it gives me the
wrong atomic structure, even though the atomic positions I put
into it are from the cif file. Any help in solving this
problem would be greatly appreciated. I have attached both my
scf and cif files below. </div>
<div><br>
</div>
<div><br>
</div>
<div>Thank You,</div>
<div>Sincerely Aziz Fall </div>
</div>
<br>
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