[Wien] The results of the 2Doptimize package

[Peter Blaha]

VERY WRONG ANSWER !!!!

You have to make sure, that your calculations yield reliable results, 
which you can trust.

Don't look at a final number (lattice parameter), look at ALL your 
energies of ALL structures. (grepline :ENE '*scf */*scf' 1)

Is there ONE clear minimum ? Are there multiple minima ? Are all 
calculations converged (:DIS) ?

How are the curves E vs. c/a for each volume ??

Is my minimum in the middle of my trial c/a and volumes  or at some 
side, so that the minimum cannot be determined reliable.

THINK, don't just search for a single NUMBER (where you don't know how 
it comes about).

Am 07.01.2017 um 19:14 schrieb Nacir GUECHI:
> Hi.
> use the order fit, that done results close to experimental data.
>
>
> /******************************************************
> *Nacir GUECHI*
> /
> /Dr. Physique de la matière solide./
> /Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
> <http://www.univ-medea.dz/fr/>,  Algeria (www.*univ-media*.dz)./
> /Laboratoire d'études des surfaces et interfaces des matériaux solides
> (L.E.S.I.M.S), université Sétif1 (Algeria)/
> /http://laboratoires.univ-setif.dz/L.E.S.I.M.S//
>
>
>
>
> Le Samedi 7 janvier 2017 16h05, Abderrahmane Reggad <jazairdz at gmail.com>
> a écrit :
>
>
> I have found in which file I get the optimal values of the lattice
> parameters but the question is now what's the best fit order to use.
>
> There are big differences between the result of different fit orders
>
> ############################## #######
> Order of fit 3
> a0= 6.60816 , c0= 10.1455 bohr
> a0= 3.4968 , c0= 5.3687 Ang
>
> ############################## #######
> Order of fit 4
> a0= 6.65753 , c0= 9.99561 bohr
> a0= 3.5230 , c0= 5.2894 Ang
>
> ############################## #######
> Order of fit 5
> a0= 5.94287 , c0= 12.5442 bohr
> a0= 3.1448 , c0= 6.6381 Ang
>
> ############################## #######
>
> 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
>
>
>
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