Dear Subin,<br><br>You can change the parameter in case.inm from the default 0.40 to 0.01, as suggested by the user's guide. This works for spinel ferrites.<br><br>Good Luck,<br><br>Xu Zuo<br><br><br><div class="gmail_quote">
On Fri, Mar 14, 2008 at 6:08 AM, <<a href="mailto:jadhikari@clarku.edu">jadhikari@clarku.edu</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Wien2k users,<br>
<br>
I did calculations of compounds containing "Calcium ions" and it was<br>
extremely tough to get the converged results. The calculations of similar<br>
compounds, replacing Calcium with "Lead ions" was extremely easy and of<br>
course superbly fast. All that was done was "Ca" replacex with "Pb".<br>
<br>
So the questions ( basic) are-<br>
Is it the former being more ionic we are having problems and that the<br>
latter being more covalent all of the troubles are gone?<br>
<br>
Is is because of localized versus delocalized systems?<br>
<br>
Following compounds- LiZnN, LiMgN, LiMn2O4, NaNbO3, MgAl2O4, CaCu3Ti4O12<br>
possess ionic characteristics and NaNbO3 is an example of a tougher system<br>
for convergence. 9 IBZ with RKmax of 6 or greater is extremly time<br>
consuming. The published article is silent about the RKmax and the test<br>
for higher IBZ points.<br>
<br>
Is it because of "Na" ion in the system or it does not matter?<br>
<br>
Looking forward for just a general idea.<br>
<br>
Thanking you<br>
<br>
Subin Adhikari<br>
<br>
<br>
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</blockquote></div><br>