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Dear Ghosh,<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>
Xavier<br>
<br>
<br>
Ghosh SUDDHASATTWA a écrit :
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<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Dear Wien2k Users, <o:p></o:p></span></font></p>
<p class="MsoNormal"><font 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 w:st="on">Blaha’a</st1:Sn> paper on hcp
metals).
I used Option 2 in the optimization and varied the c/a ratio from -20
to +20. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">The rkmax was 8.00 and RMT around 2.3 <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">There was an error “overlapping spheres” <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font 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. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">So, there are two options <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">1 Reduce RMT <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">2. Reduce -20 to +20 variation to -10 to +10<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I chose 2; still got the same error. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Any suggestions <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Suddhasattwa <o:p></o:p></span></font></p>
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