The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear Bo Liu,

Why don't we consult with "input valuables" page
with "search option" (Ctrl-F, etc.) ?

Here it is:
http://www.abinit.org/Infos_v4.6/varrlx.html#natfix
http://www.abinit.org/Infos_v4.6/varrlx.html#iatfix

Examples should be found in Test_* in the tar.gz ball.

Good luck,
Masayoshi

On 2006/02/10, at 13:39, lbo@ustc.edu wrote:

> Dear All,
>
> I am trying to optimize the lattice structure of defective supercell 
> including lattice constant and atomic positions. In some cases, in 
> order to decrease the calculation time, I just want to relax the first 
> or second nearest-neighboring atomic positions around the defect and 
> keep other atomic positions fixed. I wonder if there are input 
> variables for this purpose.
>
> Thanks in advance!
>
> Bo Liu
> Physics of Physics
> Univ.of Sci.and Tech. china