<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">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><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear Prof. Marks,<br>
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What do you mean with "a large discrepancy in the new charge density" ?<br>
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I am facing some problems with a change in :NEC03 around 2.15. Would this be the case ?<br>
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All the best,<br>
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Luis<br>
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PS: I am using Wien2k-13<br>
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<div class="gmail_quote">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>
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<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>
<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>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">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><div>Corrosion in 4D: <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</div></div>
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