The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

Hello,

Why don't we check the manual first ? e.g.
http://www.abinit.org/ABINIT/Infos_v4.1/keyhr.htm
Just by key-word search on a browser, we will reach,
http://www.abinit.org/ABINIT/Infos_v4.1/vargs.htm#charge

Some tests using "charge" may be also found in Test_* ;
just try grep "charge" there.

You might want to read FAQ ( http://www.abinit.org/ABINIT/Infos/FAQ.htm 
).
e.g. http://www.abinit.org/ABINIT/Infos/FAQ.htm#find_doc

Regards,
Masayoshi

On 2003.7.29, at 18:43 Asia/Tokyo, lvying wrote:

> 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