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[Emmanuel Arras <emmanuel.arras@cea.fr>]

May I ask what pseudo-potential you use for these calculations? (your 
ecut beeing quite low).

Regards,

Emmanuel



sathya a écrit :
> Dear Turan,
>                  I am getting the born effective charge for Y as 17.51,for Mn
> as -15.6 and for O as -9.43.sorry for not mentioning that in my earlier mail
> .As suggested by you I tried the Response function and am getting different
> values now e.g Y=3.8.I am not able to get why I am getting such high values 
> and
> - value for Mn in my previous calculation of born effective charge.
>
>
> Thanking you
> Regards
> Sathya
>
>   

--
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862