[Wien] Different convergences in Non-SP and SP methods

[Peter Blaha]

Did you use the default convergence criterium (-ec 0.0001) or a better 
one ? With default options these curves are the "same".

On 12/29/2016 12:10 PM, Abderrahmane Reggad wrote:
> Dear wien users
>
> I have done the same calculation with 2 different and equivalent methods
> and they gave me different results as it's shown in the joined picture.
>
> 1- Non Spin Polarized calculation GGA using the command run_lapw
> 2- Spin Polarized calculation GGA using the command runsp_c_lapw
>
> This difference in results becomes an origin of problem when wanting to
> determine the magnetic ground state
>
>  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 at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------