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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 kind comments. <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'>I am trying to find the equilibrium c/a
and not pressure effects. <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'>I have in fact used the RMT option in
the structure generator (I had used 3%). <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'>May be I have to use more than 3% <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'>Am I right? <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'><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'>SG <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'><o:p> </o:p></span></font></p>
<div>
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<hr size=2 width="100%" align=center tabindex=-1>
</span></font></div>
<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> Saturday, March 20, 2010
12:05 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] Overlapping spheres error duringOptimize.job</span></font><font
color=black><span style='color:windowtext'><o:p></o:p></span></font></p>
</div>
<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'>Dear <st1:GivenName w:st="on">Ghosh</st1:GivenName>,<br>
<br>
The suggestion is already contained in your question. <br>
The choice of the RMT should be done with car in such situation. <br>
The best is simply to create the smallest structure and to estimate the
corresponding RMT.<br>
Then you will have no overlap problems. <br>
<br>
Another solution simply consists to use one option in the structure generator
(reduce RMT by X%). <br>
<br>
Concerning option 2, it really depends of what you want to do. <br>
Are you trying to reproduce pressure effects?<br>
Are you trying to find the equilibrium c/a ratio?<br>
..<br>
<br>
Regards<br>
<br>
<st1:GivenName w:st="on">Xavier</st1:GivenName><br>
<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'><u1:SmartTagType namespaceuri="urn:schemas:contacts" name="Sn"></u1:SmartTagType>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 was trying to do a c/a optimization for hexagonal
zirconium (well studied system; example <st1:Sn u2:st="on"><st1:Sn w:st="on">Blaha’a</st1:Sn></st1:Sn>
paper on hcp metals). I used Option 2 in the optimization and varied the c/a
ratio from -20 to +20. <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'>The rkmax was 8.00 and RMT around 2.3 <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'>There was an error “overlapping spheres” <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'>Physically if we try to visualize this, when we try to
compress the c/a like -15 or -20%, the RMT would definitely overlap and it is
natural that the structure would not have the best equilibrium c/a. I hope my
arguments are right. <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'>So, there are two options <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'>1 Reduce RMT <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'>2. Reduce -20 to +20 variation to -10 to +10<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'>I chose 2; still got the same error. <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'>Any suggestions <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'>Suddhasattwa <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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