<div dir="auto">I think this email thread is going on a bit too long -- and Peter has already answered everything needed. You have to think for yourself.<div dir="auto"><br></div><div dir="auto">You are fitting some set of energies by a polynomial in 2D. If you make the order of the polynomial too large, you will end up with garbage. Read, for instance,</div><div dir="auto"><a href="https://en.m.wikipedia.org/wiki/Curve_fitting">https://en.m.wikipedia.org/wiki/Curve_fitting</a></div><div dir="auto"><a href="https://en.m.wikipedia.org/wiki/Overfitting">https://en.m.wikipedia.org/wiki/Overfitting</a><br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent">www.cfw.org/100-percent</a><br>Co-Editor, Acta Cryst A<br> </div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Jan 10, 2017 00:28, "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">NO !!!<br>
You should NOT comment this line. The extrapolation lines are ok for<br>
both non-spinpolarized and spinpolarized calculations.<br>
<br>
Am 09.01.2017 um 22:05 schrieb Nacir GUECHI:<br>
> u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad.<br>
> with best wishes.<br>
> /*****************************<wbr>*************************<br>
> *Nacir GUECHI*<br>
> /<br>
> /Dr. Physique de la matière solide./<br>
> /Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa<br>
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><br>
> Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad <<a href="mailto:jazairdz@gmail.com">jazairdz@gmail.com</a>><br>
> a écrit :<br>
><br>
><br>
><br>
><br>
> Thanks De Ghechi for your answer<br>
><br>
> But I didn't the statement to uncomment this line only for SP case<br>
> according the guide of 2Doptimize.job from this link<br>
><br>
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><br>
> Best regards<br>
><br>
> --<br>
> Mr: A.Reggad<br>
> Laboratoire de Génie Physique<br>
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