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 <jazai...@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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