<div dir="ltr"><div><div><div><div>Respected Dr. Gosh<br><br></div>Many thanks for your kind reply.<br><br></div>I will now check it according to your suggestions.<br><br></div>With thanks and kind regards,<br></div>mamta<br>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Nov 11, 2013 at 2:20 PM, Ghosh SUDDHASATTWA <span dir="ltr"><<a href="mailto:ssghosh@igcar.gov.in" target="_blank">ssghosh@igcar.gov.in</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div link="blue" vlink="purple" lang="EN-US">
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<p class="MsoNormal"><span style="font-size:11.0pt">Please import the cif file in
VESTA and see how many atoms you have in 1 primitive cell. You will get the
answer……<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">There are three inequivalent
atoms in your lattice, by the way…..<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
<div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">
<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a> [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>]
<b>On Behalf Of </b>Mamta Chauhan<br>
<b>Sent:</b> Monday, November 11, 2013 12:56 PM</span></p><div class="im"><br>
<b>To:</b> A Mailing list for WIEN2k users<br>
</div><b>Subject:</b> Re: [Wien] space group help<u></u><u></u><p></p>
</div><div><div class="h5">
<p class="MsoNormal"><u></u> <u></u></p>
<div>
<div>
<div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">Respected
Dr. Ghosh</span><u></u><u></u></p>
</div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">In
my structure file I gave following parameters:</span><u></u><u></u></p>
</div>
<p class="MsoNormal"><span style="font-size:11.0pt">Title: TaN</span><u></u><u></u></p>
</div>
<p class="MsoNormal"><span style="font-size:11.0pt">Space group: 189_ P-62m</span><u></u><u></u></p>
<div>
<div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Lattice parameters: a=5.196,
b=5.196, c=2.911</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Angles: 90,90,120</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">Inequivalent
Atoms:2</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Atom 1: Ta , Z=73, RMT=1.95</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Pos1: x= 0.0, y=0.0, z =0.0</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">Pos2:
x=.333333, y=.666667, z=0.5</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Atom 2: N, Z=7, RMT=1.73</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">Pos1:
x=.3982, y=0.0, z-0.0</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">and
save the structure.<br>
<br>
<br>
</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">But
after saving the structure, the position of atoms changed to</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">Atom
1: Ta</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">Pos1:
x=0.0, y=0.0, z=0.0</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">Atom2:
N</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Pos1: x=0.3982, y=0.0, z=0.0</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Pos2: x=0.6072, y=0.6092,
z=0.0</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">Pos3:
x=0.0, y=0.3982, z=0.0<br>
<br>
<br>
</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:11.0pt">Please
suggest me what is wrong with my structure file. How many atoms should I take.</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">With thanks and regards,</span><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">mamta</span><u></u><u></u></p>
</div>
</div>
</div>
</div>
</div></div></div>
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