<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Hello Saurabh,<br>
<br>
Sgroup will try to find the smallest primitive cell by maximizing
the symmetry. This gives you the same structure.<br>
<br>
Since this lowers the amount of inequivalent positions it does
reduce the freedom (so if you want to give one of them a slight
nudge and break the symmetry you may not be able to do that within
the higher symmetrical spacegroup). <br>
<br>
You should also make sure the struct files you are feeding into
sgroup have sufficient decimals in their positions for instance a
position at 1/3 may not be recognised when you feed sgroup
0.33300000 but will be recognized 0.3333333333 which may affect
the output structure.<br>
<br>
You may wish to give us some more information on those errors you
get if you don't switch to the sgroup-generated struct though
since that does not seem normal to me in first instance.<br>
<br>
<br>
Regards,<br>
<br>
Michael Sluydts<br>
<br>
Op 24/06/2013 10:43, saurabh samant schreef:<br>
</div>
<blockquote
cite="mid:CAOTGS4jfL_=rZGQdB2XJCOuXeHj90L_K85-Efca-pzbBm0Wx-A@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>
<div>
<div>Dear Peter Blaha & WIEN2k users,<br>
</div>
I am using WIEN2k 12.1 version. During initialization
through w2web while viewing outputsgroup we can accept
either the case.struct file generated by sgroup (which
changes the position coordinates of the atoms in the
primitive cell) or keep our original file. According to UG
default is the latter one. Does they both refer to same
structure? For TiC both cases run without error. Does the
properties calculated from both structure file should be
same?<br>
For some complicated compunds e.g. spinel compounds #227
fd-3m, we have to accept the struct file generated by
sgroup to run an error free SCF. It changes the position
coordinates of the atoms in the primitive cell whose
original input was origin choice 2 of space group fd-3m
.Does it still refer to the same structure but with a
different primitive cell<br>
</div>
Thanks in advance,<br>
</div>
with regards,<br>
</div>
Saurabh Samanta <br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<br>
</body>
</html>