<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>With instgen_lapw, you specify just ud or dn in that case as you
have two nonequivalent positions. Thus, only the one u and one d
that you see in case.inst. However, you have a multiplicity of 2
for each of the two nonequivalent positions. So one of the
nonequivalent Fe positions corresponds to two atoms with uu. The
dd comes from the second nonequivalent position. In total, when
you arrange the uu from the first two Fe atoms and dd from the
second two Fe atoms that gives you an udud configuration.<br>
</p>
<br>
<div class="moz-cite-prefix">On 8/23/2018 5:20 AM, Enamul Haque
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1215924219.1419585.1535023203099@mail.yahoo.com">
<meta http-equiv="content-type" content="text/html; charset=utf-8">
<div style="font-family:times new roman, new york, times,
serif;font-size:16px;">
<div style="font-family:times new roman, new york, times,
serif;font-size:16px;">
<div>
<div><span>Dear Sir,
<div>We get SG 8 Cm if we run sgroup with "x sgroup
-settol .00000100".</div>
<div><br>
</div>
<div>Anyway, now we are convinced with SG P63mc which
belongs to the hexagonal family.</div>
<div><br>
</div>
<div>From the new structure file (two Fe sites with
multi. 2) we got below case.inst file but I am not
able to get the point "how I can decide udud
configuration" from this case.inst file?</div>
......
<div dir="ltr">.....</div>
<div dir="ltr">......</div>
<br>
<div>Fe<br>
Ar 3 <br>
3, 2,2.0 N<br>
3, 2,2.0 N<br>
3,-3,2.5 N<br>
3,-3,0.0 N<br>
4,-1,1.0 N >>> u<br>
4,-1,0.5 N >>> d<br>
......</div>
<div>.........</div>
<div>.........</div>
Fe<br>
Ar 3 <br>
3, 2,2.0 N<br>
3, 2,2.0 N<br>
3,-3,0.0 N<br>
3,-3,2.5 N<br>
4,-1,0.5 N >> d<br>
4,-1,1.0 N >>> u<br>
****<br>
**** END of input (instgen_lapw)</span><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Best Regards,<br>
</div>
<div class="ydp51976b30signature"><span style="color:rgb(34,
34, 34);font-family:arial,
sans-serif;font-size:12.8px;background-color:rgb(255,
255, 255);">Enamul Haque</span>
<div style="color:rgb(34, 34, 34);font-family:arial,
sans-serif;font-size:12.8px;background-color:rgb(255,
255, 255);">Mawlana Bhashani Science and Technology
University</div>
<div style="color:rgb(34, 34, 34);font-family:arial,
sans-serif;font-size:12.8px;background-color:rgb(255,
255, 255);">Tangail, Bangladesh.</div>
<div style="color:rgb(34, 34, 34);font-family:arial,
sans-serif;font-size:12.8px;background-color:rgb(255,
255, 255);">Email: <a class="moz-txt-link-abbreviated" href="mailto:enamul@mailaps.org">enamul@mailaps.org</a></div>
<div style="color:rgb(34, 34, 34);font-family:arial,
sans-serif;font-size:12.8px;background-color:rgb(255,
255, 255);">Cell: +8801831911133</div>
</div>
</div>
</div>
</div>
</blockquote>
</body>
</html>