<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>Care must be taken with R spacegroups since WIEN2k needs mixed
lattice parameters and atomic positions for them
(hexagonal/rhombohedral) [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html</a>
].</p>
<p>The cif files are not always specified with values having enough
precision. WIEN2k needs values specified to meet its full
precision (it can be particularly important with R or H lattices
when there are positions having values like 1/3 and 2/3) [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10198.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10198.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07109.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07109.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14955.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14955.html</a>
].</p>
<p>The cif2struct is not able to handle the format of some cif files
[
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07062.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07062.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10478.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10478.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10836.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10836.html</a>
]. So, it could be said that cif2struct works well most of the
time, but I wouldn't fully trust it in all cases. In other words,
I recommend checking the conversion by hand or with the help of
another tool like SETSTRU
[<a class="moz-txt-link-freetext" href="http://www.cryst.ehu.es/cryst/setstru.html">http://www.cryst.ehu.es/cryst/setstru.html</a>].<br>
</p>
<p>The difference looks like it might come from one of the Fe atomic
positions. DyFe3.struct seems to be the better one to use as it
has the R lattice with 166 R-3m spacegroup.<br>
</p>
<p>DyFe3.cif atomic positions:</p>
Dy1 0 0 0.1414<br>
Dy2 0 0 0<br>
Fe1 <font color="#ff6600">0.5002</font> 0.4998 0.0829<br>
Fe2 0 0 0.3336<br>
Fe3 0 0 0.5<br>
<p>DyFe3_mp-1101819_symmetrized.cif atomic positions:<br>
</p>
<p>Dy1 0 0 0.141689 <br>
Dy2 0 0 0<br>
Fe1 <font color="#ff6600">0.001445</font> 0.500723 0.081292<br>
Fe2 0 0 0.667138 <br>
Fe3 0 0 0.5<br>
</p>
DyFe3.struct lattice, space group, and atomic positions:<br>
<br>
R LATTICE, 166 R-3m<br>
<br>
Dy1 0.1414 0.1414 0.1414<br>
Dy2 0 0 0<br>
Fe1 <font color="#ff6600">0.0825</font> 0.5831 <font
color="#ff6600">0.5831</font><br>
Fe2 0.3336 0.3336 0.3336<br>
Fe3 0.5 0.5 0.5<br>
<br>
DyFe3_mp-1101819_symmetrized.struct lattice and atomic positions:<br>
<br>
<font color="#ff0000">H LATTICE</font><br>
<br>
Dy1 0 0 0.141689<br>
Dy2 0 0 0<br>
Fe1 <font color="#ff6600">0.001445</font> 0.500723 <font
color="#ff6600">0.081292</font><br>
Fe2 0 0 0.667138<br>
Fe3 0 0 0.5<br>
<br>
<div class="moz-cite-prefix">On 3/28/2019 3:24 PM, sherif Yehia
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGGXTFL2ryRMtfJBEz+5d8kLFC9om07akr_SptcduQ4ZxctQsQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div dir="ltr">Dear Users and experts<br>
<br>
I am interested in calculating magnetic properties for
DyFe3 found two sources for the DyFe3.cif <br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"> 1- got DyFe3.cif file from<br>
<br>
<a
href="http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244"
moz-do-not-send="true">http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244</a>
(Attached)<br>
<br>
I used cif2sruct to get the strucutre file
DyFe3.struct<br>
<br>
2- another .cif file from <br>
<br>
DyFe3_mp-1101819_symmetrized.cif <br>
<br>
<a
href="https://materialsproject.org/materials/mp-1101819/#"
moz-do-not-send="true">https://materialsproject.org/materials/mp-1101819/#</a>
(Attached )<br>
<br>
I used cif2sruct to get the strucutre file <br>
<br>
DyFe3_mp-1101819_symmetrized.struct<br>
<br>
My question is why they are not the same <br>
I hope you can point my mistake <br>
<br>
Thank you all for the help <br>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAGGXTFL2ryRMtfJBEz+5d8kLFC9om07akr_SptcduQ4ZxctQsQ@mail.gmail.com"></blockquote>
</body>
</html>