<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">R lattice spacegroups are specified in
WIEN2k (using StructGen) with mixed settings, where the lattice
parameters (lattice constants and angles) should be entered in the
hexagonal setting while the nonequivalent atomic positions should
be entered in the rhombohedral setting [1,2].<br>
<br>
If you search the mailing list, you should find examples. One
such example was given last month (June 2015) [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12560.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12560.html</a>
], where the hexagonal and rhomboderal settings of LiNbO3 having
spacegroup 161 R3c were as follows:<br>
<br>
Hexagonal setting<br>
<br>
a=b=5.1479 c=13.8634 angstrom; alpha=beta=90 gamma=120 deg <=
Used in StructGen<br>
<br>
Li (0,0,0.2826) <= Not used<br>
Nb (0,0,0)<br>
O (0.0489,0.3435,0.0648)<br>
<br>
Rhombohedral setting<br>
<br>
a=b=c=5.4944 angstrom; alpha=beta=gamma=55.87 deg <= Not used<br>
<br>
Li (0.2826, 0.2826,0.2826) <= Used in StructGen<br>
Nb (0,0,0)<br>
O (0.1137,0.3594,-0.2787)<br>
<br>
Perhaps, the "lattice parameters not consistent with the space
group" error is because the lattice parameters where entered in
the rhombohedral setting, when they need to be in the hexagonal
setting.<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05100.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05100.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html</a><br>
<br>
On 7/20/2015 1:59 AM, sikander Azam wrote:<br>
</div>
<blockquote
cite="mid:CAK4AzjcMiKJ2vmQFxqEsgoDbw4-bEXTdvcB50ex4HMj71Z8wCw@mail.gmail.com"
type="cite">
<div dir="ltr"><span style="font-size:12.8000001907349px">Dear
wien users</span><br>
<div><span style="font-size:12.8000001907349px">Usually when I
am doing calculations for the rhombohedral structure I am
getting "lattice parameters not consistent with the space
group" this problem.</span></div>
<div>
<p style="font-size:12.8000001907349px">Please help me
regarding this.</p>
<p style="font-size:12.8000001907349px">I will be highly
obliged. Thanks in advance.</p>
<p style="font-size:12.8000001907349px">With best regards</p>
<p style="font-size:12.8000001907349px">sikander</p>
</div>
</div>
</blockquote>
</body>
</html>