<p dir="ltr">N.B., the only time it would make sense is if you are calculating something like an activation energy barrier, in which case just do "touch .stop".</p>
<p dir="ltr">Fixing atoms, for instance of a substrate, is bad physics in my opinion.</p>
<p dir="ltr">______________________________<br>
Laurence Marks<br>
Dept Mat Sci & Eng<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
847 491 3996</p>
<div class="gmail_quote">On May 13, 2014 9:47 AM, "Laurence Marks" <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I assume by "frozen atoms" you mean. ones where you forced via<br>
case.inM there to be no movement. This make no sense in MSR1a.<br>
<br>
No sense.<br>
<br>
Contrary to what people think, it does NOT improve the convergence to<br>
fix the positions of certain atoms, and I consider it to be<br>
inappropriate physics. The reason is that the convergence of MSR1a<br>
depends upon the number of clusters of eigenvalues the combined<br>
density-atoms problem, not on the number of atoms. Indeed, this is<br>
also true of PORT and other methods such as conjugant gradients. Alas,<br>
the unpublished literature in DFT (and other fields) gets this wrong.<br>
<br>
N.B., if instead by "frozen atoms" you mean ones which have via<br>
symmetry no forces, this is different and indicates that there is<br>
something wrong with your structure.<br>
<br>
On Tue, May 13, 2014 at 9:36 AM, Salman Zarrini<br>
<<a href="mailto:salman.zarrini@tu-darmstadt.de">salman.zarrini@tu-darmstadt.de</a>> wrote:<br>
> ++++++++++++++++++++++++++++++++++++++++++++++++<br>
> Dear Wien2k user,<br>
><br>
> All the convergence criteria including energy, charge and total force<br>
> on all the free atoms have already met their thresholds in my MSR1a<br>
> calculation, however, the total force on all the frozen atoms are far<br>
> away from the force convergence threshold, and so, the job is still<br>
> running. So, I was wondering if the frozen atoms are included from<br>
> force convergence in a MSR1a minimization? If so, is there any way to<br>
> exclude frozen atoms and if does it make sense?<br>
><br>
> Cheers,<br>
><br>
> Salman Zarrini<br>
> ++++++++++++++++++++++++++++++++++++++++++++++++<br>
><br>
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<br>
<br>
<br>
--<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> 1-847-491-3996<br>
Co-Editor, Acta Cryst 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>
</blockquote></div>