<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 class="">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 class="">
<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 class="">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 class="h5">
<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 class="">
_______________________________________________<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 class="">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 class=""><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">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>