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<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Dear <st1:GivenName w:st="on">Xavier</st1:GivenName>,
<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Thanks for the reply and your
suggestions. I checked with both the numbers given in case.outputsgroup and
case.outputd files. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Actually, dividing ENE by number of
nonequivalent atoms does not make sense and dividing by the total number of
atoms (16 in my case) gives the energy in eV/atom units. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Thanks again, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'>Suddhasattwa <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt;color:windowtext'><o:p> </o:p></span></font></p>
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<p class=MsoNormal><b><font size=2 color=black face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma;color:windowtext;font-weight:bold'>From:</span></font></b><font
size=2 color=black face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:windowtext'> wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <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>
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<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'>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 size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>Dear Wien2k users, <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>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 size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>======No. of atoms in unit cell <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>Or the number in the line in case.outputd <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>NO. OF ATOMS IN UNIT CELL <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>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 size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>For example, in case of alpha-Pu, <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>case.outputsgroup shows 16 <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>case.outputd shows 8 <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'>Which one do I have to choose? <u1:p></u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 color=black face="Times New Roman"><span
style='font-size:11.0pt'><u1:p> </u1:p></span></font><o:p></o:p></p>
<pre wrap=""><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre
style='text-align:center'><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'>
<hr size=4 width="90%" align=center>
</span></font></pre><pre><font size=2 color=black face="Courier New"><span
style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'>_______________________________________________<o:p></o:p></span></font></pre><pre><st1:Sn
w:st="on"><font size=2 color=black face="Courier New"><span style='font-size:
10.0pt'>Wien</span></font></st1:Sn> mailing list<o:p></o:p></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><a
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></span></font></pre><pre><font
size=2 color=black face="Courier New"><span style='font-size:10.0pt'><a
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
size=2 color=black face="Courier New"><span style='font-size:10.0pt'> <o:p></o:p></span></font></pre>
<p class=MsoNormal><font size=3 color=black face="Times New Roman"><span
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
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