The ABINIT Users Mailing List ( CLOSED )

["lvying" <lvying@ctb.pku.edu.cn>]

Title: Re: [abinit-forum] Convergance problem

Hi:

    Thanks for your advice.

    Is that possible to deal with charged defect in ABINIT?  what input parameters should be modified?

 

 

----- Original Message -----

From: Gerbrand Ceder

To: forum@abinit.org

Sent: Sunday, July 20, 2003 1:04 AM

Subject: 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