<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><div class="gmail_extra"><br><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><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;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>
<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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