[Wien] The results of the 2Doptimize package

Tue Jan 10 08:03:12 CET 2017

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.

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,
https://en.m.wikipedia.org/wiki/Curve_fitting
https://en.m.wikipedia.org/wiki/Overfitting

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
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Corrosion in 4D http://MURI4D.numis.northwestern.edu
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On Jan 10, 2017 00:28, "Peter Blaha" <pblaha at theochem.tuwien.ac.at> wrote:

> NO !!!
> You should NOT comment this line. The extrapolation lines are ok for
> both non-spinpolarized and spinpolarized calculations.
>
> Am 09.01.2017 um 22:05 schrieb Nacir GUECHI:
> > u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A.
> Reggad.
> > with best wishes.
> > /******************************************************
> > *Nacir GUECHI*
> > /
> > /Dr. Physique de la matière solide./
> > /Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
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> > /Laboratoire d'études des surfaces et interfaces des matériaux solides
> > (L.E.S.I.M.S), université Sétif1 (Algeria)/
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> 3A__laboratoires.univ-2Dsetif.dz_L.E.S.I.M.S__&d=CwIF-g&c=
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> >
> >
> > Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad <jazairdz at gmail.com>
> > a écrit :
> >
> >
> >
> >
> > Thanks De Ghechi for your answer
> >
> > But I didn't the statement to uncomment this line only for SP case
> > according the guide of 2Doptimize.job from this link
> >
> > https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.
> theochem.tuwien.ac.at_reg-5Fuser_textbooks_2Doptimize.pdf&d=CwIF-g&c=
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> >
> > Best regards
> >
> > --
> > Mr: A.Reggad
> > Laboratoire de Génie Physique
> > Université Ibn Khaldoun - Tiaret
> > Adresse: BP 144 AL ATTAF AIN DEFLA
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> > Algerie
> >
> >
> >
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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