<p dir="ltr">Without knowing exactly what this is, almost certainly this is clmextrapol related, perhaps no prior data from lstart. I am 99% certain it is not a mixer bug. If there are NaN in the density files things can go wrong in the mixer, perhaps an infinite loop. That is something which is very hard to code to avoid.</p>
<div class="gmail_quote">On Sep 18, 2014 1:35 PM, "Luis Ogando" <<a href="mailto:lcodacal@gmail.com">lcodacal@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>Dear Prof. Marks,<br>
<br>
</div>
I did new tests with the "problematic" system and I got some "interesting" results.<br>
</div>
Roughly speaking, I have a set of case.struct files to optimise internal parameters. I got them through "x optimize" using option 8 ( VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices) ) and I used the "optimize.job" script to do the job.<br>
</div>
My results can be summarised as follows :<br>
<br>
</div>
1) when I used "mini" and "clmextrapol" to generate the initial density for a new case.struct from the "x optimize" set, everything went fine and I got all structures optimised (internal parameters) without any error.<br>
<br>
</div>
2) when I repeated the above calculation just changing "mini" by "MSR1a", the calculation was stuck in the second case.struct. More specifically, "mixer" kept running "forever" during the third SCF cycle.<br>
<br>
</div>
3) when I restarted the last calculation just changing "clmextrapol" by "dstart", everything went fine, without any error.<br>
<br>
</div>
It looks like there is an issue related to the starting density ("clmextrapol" x "dstart" ).<br>
</div>
I am using Wien2k-13.<br>
</div>
Please, fell free to ask for any additional information.<br>
</div>
All the best,<br>
</div>
Luis<br>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div><br>
<div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2014-09-17 11:10 GMT-03:00 Laurence Marks <span dir="ltr">
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">A small discriepancy (grep -e :NEC03 case.scf) would be
<div>
<div>:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.00000 1959.98254 Valence</div>
</div>
<div>i.e. around 0.0175</div>
<div><br>
</div>
<div><br>
</div>
<div>A large one would be</div>
<div>
<div>:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1960.00000 1959.68254 Valence</div>
</div>
<div>i.e. around 0.3175</div>
<div><br>
</div>
<div>A difference of 2.15 says that there is something going very badly wrong. Check first that :NEC01 shows only a small difference. If that is fine and other things are fine reduce the trust step in case.inM from 0.35 to 0.1.</div>
<div><br>
</div>
<div>I perhaps have a cure, but it needs testing and may turn out not to be a cure.</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote"><span>On Wed, Sep 17, 2014 at 8:48 AM, Luis Ogando
<span dir="ltr"><<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>></span> wrote:<br>
</span>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div><span>
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>Dear Prof. Marks,<br>
<br>
</div>
What do you mean with "a large discrepancy in the new charge density" ?<br>
</div>
I am facing some problems with a change in :NEC03 around 2.15. Would this be the case ?<br>
</div>
All the best,<br>
</div>
Luis<br>
</div>
PS: I am using Wien2k-13<br>
</div>
</span>
<div class="gmail_extra"><br>
<div class="gmail_quote"><span>2014-09-16 9:42 GMT-03:00 Laurence Marks <span dir="ltr">
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span>:<br>
</span>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<p dir="ltr">I have a suspicion that for some systems MSR1a does not do so well and it is associated with a large discrepancy in the new charge density (:NEC03). This may be a source of problems, or just a symptom. If you have cases where MSR1a was not bahaving
so well can you please check this and let me know. Thanks.</p>
<div>
<div>
<p dir="ltr">N.B., not sure what I can do about this, but identifying an issue is always the first step.</p>
<p dir="ltr">___________________________<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><br>
<a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<br>
</div>
</div>
<span>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
</span></blockquote>
</div>
<br>
</div>
</div>
</blockquote>
</div>
<br>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr"><span>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></span>
<div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">
MURI4D.numis.northwestern.edu</a><span><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</span></div>
</div>
</div>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
</blockquote>
</div>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote></div>