The ABINIT Users Mailing List ( CLOSED )

[Gerbrand Ceder <gceder@MIT.EDU>]

Title: Re: [abinit-forum] Convergance problem

> Hi,

We worked on defects in ZnO a while ago.  Sometimes electronic

convergence in oxides becomes more difficult as you take

electrons from the filled oxygen states (which is what happens

when Zn is removed).  In some cases it may be more relevant to work

with charged defects.  You can find some approach in our paper

on this material A.F. Kohan, G. Ceder, D. Morgan and C. Van de Walle, First-Principles Study of Native Point Defects in ZnO, Physical Review B, 61(22), 15019-27 (2000).  Other approaches can be used as well.

Good luck.

Gerd Ceder

> Dear Users:
>     I am dealing with defect study of ZnO, using super
> cell methord of 32 atoms.  However, As one Zn is removed, I can't
> perform ground-state calculation due to the great oscillation of total
> energy (about 1d+01 H). the problem might be reduce to the unreleased
> geometry of the supercell, but if iI can't do ground-state
> calculation, how could I perform geometry
> optimization?  
>     Anyone who has experience in similiar problem,
> please help.
> thanks