<div dir="ltr">Dear Oleg and Laurence<div>thank you so much for suggestions. I used larger k-mesh and it is working now quite well.yes there were typo mistakes while writing the file names.</div><div><font face="Liberation Serif, serif" size="3">True Regards</font></div>
<div><font face="Liberation Serif, serif" size="3">M. Sajjad</font></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Jan 14, 2014 at 12:54 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I am not certain I fully agree with the idea of using 0.003 in<br>
case.in2 and TEMP. I normally use TEMPS and 0.018 (which is room<br>
temperature), TEMPS is much more rigorous than TEMP.<br>
<br>
That said, without information about why/how it is not converging it<br>
is not possible to say much beyond changing the greed (the term mixing<br>
factor is obsolete) in case.inm is not normally useful, and the<br>
enhancement in case.in0 is more for accuracy than convergence in most<br>
cases (there are exceptions). I assume that ".in0" and ".inm" in the<br>
original email were flipped as a typo.<br>
<div class="im HOEnZb"><br>
On Mon, Jan 13, 2014 at 10:43 AM, Oleg Rubel <<a href="mailto:orubel@lakeheadu.ca">orubel@lakeheadu.ca</a>> wrote:<br>
> In case your host is an insulator, alloying may turn it into a metal<br>
> (depending in details). Then the convergence on a coarse k-mesh will<br>
> be bad. As a work around, you can try to add temperature smearing<br>
> (TEMP option in case.in2) with the value of 0.003 Ry. The obtained<br>
> total energy should be taken with caution, especially when comparing<br>
> to another case without smearing.<br>
><br>
> Oleg<br>
><br>
><br>
> On Mon, Jan 13, 2014 at 11:31 AM, Muhammad Sajjad <<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>> wrote:<br>
</div><div class="HOEnZb"><div class="h5">>> Dear users<br>
>><br>
>> I am running optimization calculation fro a ternary alloy at 25% doping<br>
>> concentration. The lattice constant is 4.87. for -5, 0, 5 values ,<br>
>> convergence is not taking place for these values (-5, 0, 5). I have<br>
>> increased and decreased the mixing factor from 0.20 in case.in0 file, also i<br>
>> have increased the enhancing parameter in case.inm file. One more thing I am<br>
>> using only 100 k-points. Anyone please suggest the possible solution.<br>
>><br>
>> True regards<br>
>> M. Sajjad<br>
>><br>
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</div><span class="HOEnZb"><font color="#888888">--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
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