<div dir="ltr"><div>Dear Pietro Davide Delugas </div><div><br></div>Thank you very much for your kind reply. I tried running the input file you sent me using xcrysden, but I get a weird error saying that the <div>line = CR 3A 0.44444</div><div>At line 328 of file pwi2xsf.f </div><div>Fortran runtime error: Bad real number in item 1 of list input </div><div><br></div><div>I have tried re-writing the file just in case there were some weird hidden characters in the file, but that does not seem to work. Any help would be very much appreciated. </div><div><br></div><div>Thank You again,</div><div>Sincerely Aziz Fall.</div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Oct 31, 2018 at 5:11 AM Pietro Davide Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div class="m_-4440650830817175562moz-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="m_-4440650830817175562moz-txt-link-freetext" href="http://www.cryst.ehu.es/cryst/get_wp.html" target="_blank">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">
<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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<br>
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