[Pw_forum] The difference between vc-relax and relax .

[Eyvaz Isaev]

Dear user wangqj1,

--- On Fri, 8/22/08, wangqj1 <wangqj1 at 126.com> wrote:

> Could someone tell me the difference between vc-relax
> and relax? What are the functions of them . In what
> conditions to use them ?
> 

Shortly:
relax - only relax atomic positions and keep the cell volume and shape;
vc-relax - In addition relaxed atomic positions you can also change the cell volume (keep the form), or relax everything, i.e. volume, shape, atomic positions.

>  
> qjwang_______________________________________________

Why you do not like add your affiliation? It seems, I asked you about this one in my both previous mails.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum