The ABINIT Users Mailing List ( CLOSED )

[Scott Beckman <spbeckman@gmail.com>]

If you strain a crystal the atoms always move to minimize forces 
(internal relaxation), however there is a macroscopic strain to the 
lattice.  Setting optcell=0 and ionmov =!= 0 should allow you to 
examine the the internal relaxation of a strained system.  Knowing the 
stress associated with your applied strain is more involved and will 
depend on the geometry and atomic constituents.

On Feb 23, 2006, at 10:40 AM, pprodhom@chartreuse.cea.fr wrote:

> Dear Abiniters,
> I am wondering if in Abinit it's possible to optimize a structure with 
> a stress on it, I looked option 'ionmov' and 'optcell' but for each 
> case the algorythm optimize the structure trying to reduce force 
> between ions to zero. So if I try to simulate a structure under a 
> srtain in compression there is no possibility in Abinit, Am I right?
> Please anybody can help me.
> Thanks in advance
>
> PY Prodhomme