<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<p>It seems that you did a mistake in the generation of the
case.struct file. If you have the structure in VESTA you can
export in CIF format and then use cif2struct. <br>
</p>
<p>Best Regards</p>
<p>Xavier<br>
</p>
<br>
<div class="moz-cite-prefix">Le 01/02/2017 à 08:21, Rajneesh
Chaurasiya a écrit :<br>
</div>
<blockquote
cite="mid:CAOsEhO9e8zHMwDDjFF5d-L=MhiXQNdAC4s-yeGr9ekbKyw+23w@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>
<div>Dear Wien2k user,<br>
<br>
</div>
I want to compute the electronic properties of TiO2 anatase
phase so in this order, i used the structural parameters<br>
</div>
a=b=3.7A and c=9.7A <br>
</div>
<div>after doing the process of rmt reduction i found the rmt
vales are <br>
</div>
<div>Ti=1.38<br>
</div>
<div>O=1.24<br>
</div>
<div>sum of NN distance is 2.63647 which is close to sum of rmt
value.<br>
</div>
<div>i also searched in your mailing but same problem found by
some other users but i could not find the proper solution.<br>
<br>
</div>
<div>I have seen the .struct file in VESTA which is looking fine
as per my knowledge.<br>
<br>
</div>
<div>So please suggest me where i did wrong in calculation.<br>
</div>
<div>
<pre>
</pre>
</div>
<div>
<div>
<div>
<div>
<div>
<div>- <br>
<div class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">Thanks & Regards
<div>Rajneesh Chaurasiya</div>
<div>Research Scholar<br>
</div>
<div>IIT Jodhpur, India<br>
</div>
<div>Mob. No. +91-9584499697<br>
+91-7610950803<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</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>