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 http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Jan 10, 2017 00:28, "Peter Blaha" <pbl...@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 > > <https://urldefense.proofpoint.com/v2/url?u=http- > 3A__www.univ-2Dmedea.dz_fr_&d=CwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNX > t_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m= > uQ8AHPknDyJSh0yHny-J_VJLAg9vsxGaIIrCMiPlN-g&s=IgZwZ6lJLO- > qrSb43MZup5M6o3CCOs-zcQq76cA1q44&e= >, Algeria (www.*univ-media*.dz)./ > > /Laboratoire d'études des surfaces et interfaces des matériaux solides > > (L.E.S.I.M.S), université Sétif1 (Algeria)/ > > /https://urldefense.proofpoint.com/v2/url?u=http- > 3A__laboratoires.univ-2Dsetif.dz_L.E.S.I.M.S__&d=CwIF-g&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uQ8AHPknDyJSh0yHny-J_ > VJLAg9vsxGaIIrCMiPlN-g&s=Az7l4AERDTaOeODs3UP6tdTwzdpeUWGp9AoNuV7U8NY&e= > > > > > > Le Lundi 9 janvier 2017 21h50, Abderrahmane Reggad <jazai...@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= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uQ8AHPknDyJSh0yHny-J_ > VJLAg9vsxGaIIrCMiPlN-g&s=mhinzeKLsXrHp5Y-NKtU0Msni0rQIFuevRINikewfE4&e= > > > > Best regards > > > > -- > > Mr: A.Reggad > > Laboratoire de Génie Physique > > Université Ibn Khaldoun - Tiaret > > Adresse: BP 144 AL ATTAF AIN DEFLA > > Tel: +213(0)561861963 > > Algerie > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus. > theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwIF-g&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uQ8AHPknDyJSh0yHny-J_ > VJLAg9vsxGaIIrCMiPlN-g&s=q7zrTTJiEJ9gmtisY_ft1jbChd_Jj6248sgUoqWvuME&e= > > SEARCH the MAILING-LIST at: > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www. > mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_ > index.html&d=CwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uQ8AHPknDyJSh0yHny-J_ > VJLAg9vsxGaIIrCMiPlN-g&s=h1v04DC5FPZ5biNU094rgaDjlFsU-H00q7G1MR6miKM&e= > > > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus. > theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwIF-g&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uQ8AHPknDyJSh0yHny-J_ > VJLAg9vsxGaIIrCMiPlN-g&s=q7zrTTJiEJ9gmtisY_ft1jbChd_Jj6248sgUoqWvuME&e= > > SEARCH the MAILING-LIST at: https://urldefense.proofpoint. > com/v2/url?u=http-3A__www.mail-2Darchive.com_wien- > 40zeus.theochem.tuwien.ac.at_index.html&d=CwIF-g&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=uQ8AHPknDyJSh0yHny-J_ > VJLAg9vsxGaIIrCMiPlN-g&s=h1v04DC5FPZ5biNU094rgaDjlFsU-H00q7G1MR6miKM&e= > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. 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