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Yes for sure, you should use more than 3% reduction of the RMTs if you
plan to consider up to 10% variation of the c/a ratio.<br>
However, I would first simply generate the two extrema structures and
check the NN distances. Then you simply have to compare the NN
distances variation from +10% to 0% to -10% and it will give you a
better idea of what you are really doing and which RMT you should use
(the smallest one). <br>
Last but not the least, check that 10% variation do not induce too
strong NN variations. In fact, I imagine that 5% variation should be
sufficient to find the c/a equilibrium value. <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 kind comments. <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 trying
to find the equilibrium c/a
and not pressure effects. <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 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 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;">May be I
have to use more than 3% <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;">Am I right?
<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
again <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;">SG <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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color="black" face="Times New Roman" size="3"><span
style="font-size: 12pt; color: windowtext;">
<hr tabindex="-1" align="center" size="2" width="100%"></span></font></div>
<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> 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 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;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;"><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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">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 color="black" face="Times New Roman"
size="2"><span style="font-size: 11pt;">There was an error
“overlapping spheres” <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;">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 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;">So, there are two options <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;">1 Reduce RMT <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;">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 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;">I chose 2; still got the same
error. <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;">Any suggestions <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;">Suddhasattwa <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;">
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<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>
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<pre><font color="black" face="Courier New" size="2"><span
style="font-size: 10pt;"> <o:p></o:p></span></font></pre>
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