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Definitely, it is quite difficult to respond to your question which is
not clearly stated. <br>
What are you doing, and what problem are you facing? And are you sure
that you really need the wien-list to solve it?<br>
<br>
Sometimes the best way to progress is to try to solve the problem
yourself before thinking to send an email to the wien-list. <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
Ghosh SUDDHASATTWA a écrit :
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<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;">Dear <st1:GivenName
w:st="on">Xavier</st1:GivenName>,
<o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;">Thanks for
the reply. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;">I have
understood this even before I
posted this question. But I wanted to know which one would be used for
the
Ry/atom conversion (8 or 16). <o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;">I am a
little confused as both the
lines mention the same thing “No. of atoms in the unit cell”<o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt; color: windowtext;"><o:p> </o:p></span></font></p>
<div>
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<p class="MsoNormal"><b><font color="black" face="Tahoma" size="2"><span
style="font-size: 10pt; font-family: Tahoma; color: windowtext; font-weight: bold;">From:</span></font></b><font
color="black" face="Tahoma" size="2"><span
style="font-size: 10pt; font-family: Tahoma; color: windowtext;">
<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[<a class="moz-txt-link-freetext" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</a>] <b><span
style="font-weight: bold;">On Behalf Of </span></b>Rocquefelte<br>
<b><span style="font-weight: bold;">Sent:</span></b> Friday, March
12, 2010 7:09
PM<br>
<b><span style="font-weight: bold;">To:</span></b> <st2:PersonName
w:st="on"><st1:GivenName w:st="on">A</st1:GivenName> <st1:middlename
w:st="on">Mailing list</st1:middlename> <st1:middlename w:st="on">for</st1:middlename>
<st1:middlename w:st="on">WIEN2k</st1:middlename> <st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style="font-weight: bold;">Subject:</span></b> Re: [<st1:Sn
w:st="on">Wien</st1:Sn>]
[Wien2k Users] Number of atoms in Unit Cell:case.outputsgroup or
case.outputd</span></font><font color="black"><span
style="color: windowtext;"><o:p></o:p></span></font></p>
</div>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="3"><span style="font-size: 12pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="3"><span style="font-size: 12pt;">If you consider your system:
alpha-Pu. You have 8
inequivalent atoms and each have a multiplicity of 2 meaning that you
have 16
atoms in the unit cell. <br>
So case.outputsgroup gives the number of atoms in the cell while
case.outputd
gives the number of inequivalent atoms in the unit cell. <br>
<br>
Regards<br>
<br>
<st1:GivenName w:st="on">Xavier</st1:GivenName><br>
<br>
<br>
In the case of case.outputsgroup this number indicate the number of
atoms in
the unit cell (inequivalent and equivalent). <br>
<br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Ghosh</st1:GivenName>
<st1:Sn w:st="on">SUDDHASATTWA</st1:Sn></st2:PersonName> a écrit : <o:p></o:p></span></font></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">Dear Wien2k users, <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">I want to know if the number
in line in case.
outputsgroup <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">======No. of atoms in unit
cell <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">Or the number in the line in
case.outputd <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">NO. OF ATOMS IN UNIT CELL <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">has to be used for the
calculation of ENE in Ry/atom <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">For example, in case of
alpha-Pu, <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">case.outputsgroup shows 16 <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">case.outputd shows 8 <u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">Which one do I have to choose?
<u1:p></u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><u1:p> </u1:p></span></font><o:p></o:p></p>
<pre wrap=""><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;"><o:p> </o:p></span></font></pre>
<pre style="text-align: center;"><font color="black"
face="Courier New" size="2"><span style="font-size: 10pt;">
<hr align="center" size="4" width="90%">
</span></font></pre>
<pre><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;"><o:p> </o:p></span></font></pre>
<pre><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;">_______________________________________________<o:p></o:p></span></font></pre>
<pre><st1:Sn w:st="on"><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;">Wien</span></font></st1:Sn> mailing list<o:p></o:p></pre>
<pre><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;"><a moz-do-not-send="true"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></span></font></pre>
<pre><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;"><a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></span></font></pre>
<pre><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;"> <o:p></o:p></span></font></pre>
<p class="MsoNormal"><font color="black" face="Times New Roman"
size="3"><span style="font-size: 12pt;"><o:p> </o:p></span></font></p>
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