[Ifeffit] Build intrinsic defect vacancy structure with doping atom.

Webb, Adam adamwebb at win.desy.de
Tue Nov 13 02:06:19 CST 2007

Dear Pei-chang Tsai,

Vacancies are done in a similar way to dopants. If you want a vacancy
you remove the atom from the list in the location of the vacancy. You
don't need to change the potentials list. Like with dopants, you will
also have to run multiple runs.

Adam Webb

沛昌 蔡 wrote:
> Dear Prof. ;
>   Thanks for your great informations about build doping atoms,
> and now we consider the real intrinsic defect structure for LiNbO3
> single crystal, as people know about Nb vacancy (means there
> is a hole on Nb atom site) can be exist in this crystal, and our
> question is; The input file is correct or not?
> ps: because we had not see the relation example, maybe you
> can remark the mistake on it and e-mail back.
> Thanks for your time and help!
> Pei-chang Tsai
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Dr. M. Adam Webb
Notkestrasse 85
D-22607 Hamburg

Phone: +49 40 8998-1994, Fax: +49 40 8998-2787
E-mail:  adam.webb at desy.de

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