[Pw_forum] vc-relax

[Ari P Seitsonen]

Dear mohammadreza hosseini,

   Next time please do not forget your affiliation. :)

   Please check the variable 'cell_dofree' for the different options that 
can be chosen for the kind of deformation of the cell.

   As for the algorithms, please check the keywords 'ion_dynamics' (you can 
have either "bfgs" or "damp"'ed dyanmics) for the ions and 'cell_dynamics' 
for the cell itself.

     Greetings from Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Fri, 31 Mar 2017, mohammadreza hosseini wrote:

>     Dear All
>  
> I am going to perform vc-relax calculations on MOF's. Is it possible to describe the algorithm of vc-relax in quantum espresso? does volume change
> during vc-relax ?
>  
> Thanks
> 
>